
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  8  2  2  0
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  2  4  1  0
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  4  5  1  0
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M  END
> <activity_id>
1665766

> <pubmed_id>
16275071

> <molregno>
335280

> <chembl_id>
CHEMBL200906

> <canonical_smiles>
CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21

> <full_mwt>
314.33

> <full_molformula>
C14H10N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    3.1039   -2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  4  1  0
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  6  7  1  0
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 13 15  2  0
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 25  2  1  0
 10  5  1  0
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  5  6  2  0
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  8  9  1  0
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 39 41  1  0
M  END
> <activity_id>
1773741

> <pubmed_id>
17034118

> <molregno>
360274

> <chembl_id>
CHEMBL384496

> <canonical_smiles>
CC[C@H](NCC1Cc2cccc(c2)OCCNC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C

> <full_mwt>
587.74

> <full_molformula>
C29H41N5O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  5  6  2  0
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M  END
> <activity_id>
1773742

> <pubmed_id>
17034118

> <molregno>
360340

> <chembl_id>
CHEMBL385374

> <canonical_smiles>
CCCC[C@H](NC[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C

> <full_mwt>
612.88

> <full_molformula>
C34H52N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 39 41  0  0  1  0  0  0  0  0999 V2000
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  4  5  1  0
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M  END
> <activity_id>
1773743

> <pubmed_id>
17034118

> <molregno>
360371

> <chembl_id>
CHEMBL217374

> <canonical_smiles>
CC[C@H](NCC1Cc2cccc(c2)CCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C

> <full_mwt>
556.77

> <full_molformula>
C30H44N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 14 16  2  0
  5  8  1  0
 15 17  1  0
  6  4  2  0
 17 18  2  0
  7  9  1  0
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  4  1  1  0
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  8 10  2  0
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  2  3  1  0
 24 25  2  0
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  5  6  1  0
 26 27  2  0
 11 13  1  1
 27 28  1  0
  3  5  2  0
 28 29  2  0
 29 24  1  0
  8 24  1  0
M  END
> <activity_id>
1825244

> <pubmed_id>
17341059

> <molregno>
370906

> <chembl_id>
CHEMBL223402

> <canonical_smiles>
O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O

> <full_mwt>
388.4

> <full_molformula>
C22H17FN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    4.9881   -7.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0
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  8  9  1  0
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  4  6  1  0
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 37 38  1  0
M  END
> <activity_id>
2477347

> <pubmed_id>
18952443

> <molregno>
380286

> <chembl_id>
CHEMBL425647

> <canonical_smiles>
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <full_mwt>
539.99

> <full_molformula>
C28H27ClFN3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
2477386

> <pubmed_id>
18952443

> <molregno>
512700

> <chembl_id>
CHEMBL457223

> <canonical_smiles>
Cc1ccc(F)cc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  1  0
 14 15  2  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
  4  8  1  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 35 30  1  0
 17 12  1  0
 13 18  1  0
 36 37  1  0
 36 38  2  0
 33 36  1  0
  8  9  1  0
  1 39  1  0
M  END
> <activity_id>
2477387

> <pubmed_id>
18952443

> <molregno>
512552

> <chembl_id>
CHEMBL515348

> <canonical_smiles>
Cc1cc(F)ccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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   -4.6570  -10.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2228  -10.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -9.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 21 23  1  0
  9 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 12 13  2  0
 25 27  1  1
  1  2  2  0
 23 28  1  1
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  1  0
 14 15  2  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
  4  8  1  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 35 30  1  0
 17 12  1  0
 13 18  1  0
 36 37  1  0
 36 38  2  0
 33 36  1  0
  8  9  1  0
  2 39  1  0
M  END
> <activity_id>
2477388

> <pubmed_id>
18952443

> <molregno>
512458

> <chembl_id>
CHEMBL458484

> <canonical_smiles>
Cc1c(F)cccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    6.9958    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4281    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -0.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8570    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5718   -0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8563    1.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2859    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9963   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7074   -0.9013    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
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  1  2  2  0
 27 28  1  0
 13 14  2  0
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  4  7  1  0
 29 30  2  0
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  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
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 35 37  2  0
 32 35  1  0
 14 18  1  0
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  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477389

> <pubmed_id>
18952443

> <molregno>
512457

> <chembl_id>
CHEMBL456348

> <canonical_smiles>
Cc1cc(NC(=O)Nc2ccccc2Br)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1

> <full_mwt>
618.89

> <full_molformula>
C28H26BrClFN3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -6.0699    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6389    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2099    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -0.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0
  4  5  1  0
 19 20  1  0
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 20 22  1  0
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 11 12  2  0
 22 23  1  0
 23 24  1  0
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 25 20  1  0
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 27 28  1  0
 13 14  2  0
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  4  7  1  0
 29 30  2  0
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 31 32  2  0
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 35 36  1  0
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  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477390

> <pubmed_id>
18952443

> <molregno>
512456

> <chembl_id>
CHEMBL456347

> <canonical_smiles>
O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br

> <full_mwt>
639.31

> <full_molformula>
C27H23BrCl2FN3O5

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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   15.8804  -22.0143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5813  -24.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3658  -25.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5371  -25.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9220  -26.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927  -27.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8780  -27.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4926  -27.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3187  -26.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0521  -28.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4396  -28.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8369  -28.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148  -26.2421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.7935  -22.9405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477391

> <pubmed_id>
18952443

> <molregno>
513664

> <chembl_id>
CHEMBL515819

> <canonical_smiles>
O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br

> <full_mwt>
622.85

> <full_molformula>
C27H23BrClF2N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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   -2.5958  -25.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7454  -26.4898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -23.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
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 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477392

> <pubmed_id>
18952443

> <molregno>
513663

> <chembl_id>
CHEMBL456608

> <canonical_smiles>
Cc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1

> <full_mwt>
574.44

> <full_molformula>
C28H26Cl2FN3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    7.9746  -17.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6940  -17.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8378  -17.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1222  -16.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2520  -15.3922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
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 12 13  1  0
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  1  2  2  0
 27 28  1  0
 13 14  2  0
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  4  7  1  0
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M  END
> <activity_id>
2477393

> <pubmed_id>
18952443

> <molregno>
513662

> <chembl_id>
CHEMBL456399

> <canonical_smiles>
O=C(Nc1ccccc1Cl)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <full_mwt>
594.85

> <full_molformula>
C27H23Cl3FN3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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 29 30  2  0
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M  END
> <activity_id>
2477394

> <pubmed_id>
18952443

> <molregno>
513515

> <chembl_id>
CHEMBL456180

> <canonical_smiles>
O=C(Nc1ccccc1Cl)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <full_mwt>
578.4

> <full_molformula>
C27H23Cl2F2N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    7.8555   -9.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5748   -9.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717   -8.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535   -8.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2896   -9.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0037   -9.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7185   -9.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -8.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4326   -9.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1430   -9.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8566   -9.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8564   -8.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1364   -8.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4258   -8.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414  -10.4833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5698   -8.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2852   -8.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9988   -8.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2871   -9.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8859   -7.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0794   -7.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   -6.2572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9206   -9.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7051   -9.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8764  -10.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2613  -10.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4320  -11.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2173  -11.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8319  -11.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6580  -10.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3915  -12.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7789  -13.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1763  -12.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8540  -10.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   -7.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477395

> <pubmed_id>
18952443

> <molregno>
513586

> <chembl_id>
CHEMBL515662

> <canonical_smiles>
Cc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1

> <full_mwt>
554.02

> <full_molformula>
C29H29ClFN3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.5015   -8.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028   -8.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -9.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -8.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -8.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -9.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -8.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -9.3132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -8.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -8.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -9.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7461  -12.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336  -12.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309  -12.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912  -10.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -6.8396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477396

> <pubmed_id>
18952443

> <molregno>
513584

> <chembl_id>
CHEMBL456814

> <canonical_smiles>
Cc1ccccc1NC(=O)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <full_mwt>
574.44

> <full_molformula>
C28H26Cl2FN3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.8185    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9643   -0.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3932   -0.2155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6777    1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8075    2.2582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477397

> <pubmed_id>
18952443

> <molregno>
513585

> <chembl_id>
CHEMBL456815

> <canonical_smiles>
Cc1ccccc1NC(=O)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    9.2301    0.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301   -0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3681   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4502   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2569   -1.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4912   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8279    0.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5126    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
  7  4  1  1
  1 15  1  0
 14 16  1  0
  7  8  1  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  3  4  1  0
 18 20  1  0
  8  9  1  0
 18 21  1  0
 15 22  2  0
  9 10  1  0
 10 11  1  0
 22 23  1  0
 23 25  1  0
 24 15  1  0
 11  7  1  0
  4  5  1  0
 24 25  2  0
 10 12  1  1
 25 26  1  0
  5  6  1  0
 26 27  2  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
2515662

> <pubmed_id>
19275964

> <molregno>
460015

> <chembl_id>
CHEMBL475246

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3noc4ccccc34)CC2)CN1)N1CCC(F)(F)C1

> <full_mwt>
405.45

> <full_molformula>
C20H25F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 17 20  1  0
  8  9  1  0
  1 21  1  0
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 11  7  1  0
 23 24  2  0
  4  5  1  0
 24 25  1  0
 10 12  1  1
 25 26  2  0
 26 21  1  0
M  END
> <activity_id>
2515667

> <pubmed_id>
19275964

> <molregno>
460084

> <chembl_id>
CHEMBL474409

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3cnccn3)CC2)CN1)N1CCC(F)(F)C1

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
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 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 17 20  1  0
  8  9  1  0
  1 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
  4  5  1  0
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 24 27  1  0
 12 13  2  0
 27 28  1  0
 27 29  1  0
 12 14  1  0
 27 30  1  0
M  END
> <activity_id>
2515668

> <pubmed_id>
19275964

> <molregno>
460085

> <chembl_id>
CHEMBL474410

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1

> <full_mwt>
433.43

> <full_molformula>
C19H24F5N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   10.5620  -17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2740  -17.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
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 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
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  3  4  1  0
 17 20  1  0
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 11  7  1  0
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M  END
> <activity_id>
2515669

> <pubmed_id>
19275964

> <molregno>
460086

> <chembl_id>
CHEMBL514011

> <canonical_smiles>
N#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1

> <full_mwt>
390.44

> <full_molformula>
C19H24F2N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.9625  -21.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
 10 12  1  1
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 14 15  1  0
  7  4  1  1
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  1  2  1  0
  1  6  1  0
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 16 17  1  0
 17 18  1  0
 18 14  1  0
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  1 19  1  0
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 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
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M  END
> <activity_id>
2515671

> <pubmed_id>
19275964

> <molregno>
460151

> <chembl_id>
CHEMBL473418

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCCC1

> <full_mwt>
330.44

> <full_molformula>
C17H26N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.7542    0.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0
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 18 14  1  0
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 19 20  2  0
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 20 21  1  0
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 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
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 17 25  1  6
M  END
> <activity_id>
2515672

> <pubmed_id>
19275964

> <molregno>
460152

> <chembl_id>
CHEMBL473419

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@@H](F)C1

> <full_mwt>
348.43

> <full_molformula>
C17H25FN6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  1
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
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 18 14  1  0
  2  3  1  0
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  3  4  1  0
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 11  7  1  0
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M  END
> <activity_id>
2515673

> <pubmed_id>
19275964

> <molregno>
460153

> <chembl_id>
CHEMBL514623

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@H](F)C1

> <full_mwt>
348.43

> <full_molformula>
C17H25FN6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  1
 10 12  1  1
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M  END
> <activity_id>
2515674

> <pubmed_id>
19275964

> <molregno>
460154

> <chembl_id>
CHEMBL474421

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@H](F)[C@H](F)C1

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.7708   -4.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -5.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9769   -4.1233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  1
 10 12  1  1
 16 26  1  6
M  END
> <activity_id>
2515675

> <pubmed_id>
19275964

> <molregno>
459212

> <chembl_id>
CHEMBL472992

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@H](F)C1

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    3.4458   -9.7833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
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 11  7  1  0
 23 24  2  0
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 17 25  1  0
 10 12  1  1
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 16 27  1  0
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M  END
> <activity_id>
2515676

> <pubmed_id>
19275964

> <molregno>
459213

> <chembl_id>
CHEMBL515869

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C(F)(F)C1

> <full_mwt>
402.4

> <full_molformula>
C17H22F4N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0
  4  5  1  0
 10 12  1  1
  5  6  1  0
 12 13  2  0
 12 14  1  0
  7  4  1  1
  1 15  1  0
  7  8  1  0
 15 16  2  0
  1  2  1  0
 16 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 18 19  1  0
  3  4  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 21 22  1  0
 22 23  1  0
 23 14  1  0
M  END
> <activity_id>
2515677

> <pubmed_id>
19275964

> <molregno>
459214

> <chembl_id>
CHEMBL472993

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC1

> <full_mwt>
316.41

> <full_molformula>
C16H24N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
2515678

> <pubmed_id>
19275964

> <molregno>
459215

> <chembl_id>
CHEMBL473188

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)C1

> <full_mwt>
334.4

> <full_molformula>
C16H23FN6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  3  4  2  0
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 28 29  1  0
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 16 30  1  0
M  END
> <activity_id>
2521686

> <pubmed_id>
19339180

> <molregno>
480168

> <chembl_id>
CHEMBL466474

> <canonical_smiles>
CC(C)c1nn(C)c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12

> <full_mwt>
411.51

> <full_molformula>
C22H29N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  2  1  0
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 13  4  1  0
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 19 21  2  0
 21 15  1  0
M  END
> <activity_id>
2521687

> <pubmed_id>
19339180

> <molregno>
480095

> <chembl_id>
CHEMBL512790

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(Cc3cccc(Cl)c3)nc12

> <full_mwt>
302.76

> <full_molformula>
C15H15ClN4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 17 19  1  0
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M  END
> <activity_id>
2521688

> <pubmed_id>
19339180

> <molregno>
480167

> <chembl_id>
CHEMBL466068

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12

> <full_mwt>
397.48

> <full_molformula>
C21H27N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
2521689

> <pubmed_id>
19339180

> <molregno>
480238

> <chembl_id>
CHEMBL466481

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12

> <full_mwt>
367.46

> <full_molformula>
C19H25N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    8.5215    2.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5246    3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7375    1.9625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    1.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    1.1429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  1  7  1  0
  3  4  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  9  8  1  0
 17 19  1  0
  4  5  1  0
 11 20  2  0
  8 10  2  0
  2 21  1  0
 10 13  1  0
 21 22  1  0
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 22 23  1  0
 12 11  1  0
 22 24  1  0
 11  9  1  0
 22 25  1  0
M  END
> <activity_id>
2521690

> <pubmed_id>
19339180

> <molregno>
480096

> <chembl_id>
CHEMBL467282

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OC(F)(F)F)nc12

> <full_mwt>
352.32

> <full_molformula>
C16H15F3N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   20.9454   -4.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3746   -1.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 10  1  0
 10  1  1  6
  5  6  1  0
 15 16  1  1
  6  7  1  0
 16 17  1  0
  7  8  1  0
 18 17  1  0
  8  9  1  0
 17 19  2  0
 19 22  1  0
 21 20  1  0
 20 18  1  0
 21 22  2  0
  2  3  1  0
 10 11  1  0
  1  2  1  0
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 22 23  1  0
 23 24  2  0
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 25 21  1  0
 12 13  1  0
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  4  5  1  0
 26 27  1  0
 13 14  1  0
 26 28  1  0
  4  9  1  0
 20 29  2  0
M  END
> <activity_id>
2521695

> <pubmed_id>
19339180

> <molregno>
480169

> <chembl_id>
CHEMBL513129

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3OCCN3CCOCC3)nc12

> <full_mwt>
403.53

> <full_molformula>
C21H33N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  6  7  1  0
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  3  1  1  6
  8  9  1  1
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 11 10  1  0
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 13 22  2  0
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  1  2  1  0
 24 25  2  0
  3  4  1  0
 25 26  1  0
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 26 27  2  0
 23 27  1  0
  5  6  1  0
 26 28  1  0
M  END
> <activity_id>
2521705

> <pubmed_id>
19339180

> <molregno>
480237

> <chembl_id>
CHEMBL513304

> <canonical_smiles>
Cc1ccc(N[C@@H]2CCCC[C@H]2Cc2nc3c(C(C)C)n[nH]c3c(=O)[nH]2)nn1

> <full_mwt>
381.48

> <full_molformula>
C20H27N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
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  5  6  1  0
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 14  9  1  0
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 22 25  1  0
 25 26  1  0
 25 27  1  0
 19 28  2  0
  2 29  2  0
  7 30  1  0
  6 30  1  0
M  END
> <activity_id>
2521711

> <pubmed_id>
19339180

> <molregno>
480235

> <chembl_id>
CHEMBL466680

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CC3CCOCC3)nc12

> <full_mwt>
415.54

> <full_molformula>
C22H33N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   17.9457  -10.7048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2366  -11.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2399  -11.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5308  -12.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
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 28 29  1  0
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  3  4  1  0
  4  6  1  0
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 28 33  1  0
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 32 33  1  0
M  END
> <activity_id>
2521712

> <pubmed_id>
19339180

> <molregno>
480236

> <chembl_id>
CHEMBL466480

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)NCCCN3CCOCC3)nc12

> <full_mwt>
459.6

> <full_molformula>
C23H37N7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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M  END
> <activity_id>
2521715

> <pubmed_id>
19339180

> <molregno>
480170

> <chembl_id>
CHEMBL466475

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CN3CCCC3)nc12

> <full_mwt>
400.53

> <full_molformula>
C21H32N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
2565619

> <pubmed_id>
18640038

> <molregno>
488282

> <chembl_id>
CHEMBL468176

> <canonical_smiles>
Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1

> <full_mwt>
443.31

> <full_molformula>
C22H17Cl2FN4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
2640443

> <pubmed_id>
19414260

> <molregno>
475702

> <chembl_id>
CHEMBL481322

> <canonical_smiles>
COCc1c(Cl)ccc2c1CC[C@H]2c1ncc[nH]1

> <full_mwt>
262.74

> <full_molformula>
C14H15ClN2O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
2640444

> <pubmed_id>
19414260

> <molregno>
479131

> <chembl_id>
CHEMBL466046

> <canonical_smiles>
N#Cc1ccccc1[C@@H]1Cc2nccn2C1

> <full_mwt>
209.25

> <full_molformula>
C13H11N3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
2640450

> <pubmed_id>
19414260

> <molregno>
479224

> <chembl_id>
CHEMBL468711

> <canonical_smiles>
c1cncc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1

> <full_mwt>
261.33

> <full_molformula>
C17H15N3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 25 21  1  0
M  END
> <activity_id>
2640454

> <pubmed_id>
19414260

> <molregno>
479287

> <chembl_id>
CHEMBL513871

> <canonical_smiles>
CS(=O)(=O)Nc1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1

> <full_mwt>
353.45

> <full_molformula>
C19H19N3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
2640456

> <pubmed_id>
19414260

> <molregno>
479289

> <chembl_id>
CHEMBL466012

> <canonical_smiles>
CNC(=O)c1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1

> <full_mwt>
317.39

> <full_molformula>
C20H19N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 13 21  1  0
M  END
> <activity_id>
2640458

> <pubmed_id>
19414260

> <molregno>
479291

> <chembl_id>
CHEMBL506744

> <canonical_smiles>
Fc1ccc(-c2cncnc2)c(C2Cc3nccn3C2)c1

> <full_mwt>
280.31

> <full_molformula>
C16H13FN4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  1  0
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 17 18  2  0
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 18 19  1  0
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 23 24  1  0
 11 12  1  0
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  6  1  1  0
 24 26  2  0
 12 13  1  0
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M  END
> <activity_id>
3053831

> <pubmed_id>
19648014

> <molregno>
594041

> <chembl_id>
CHEMBL607819

> <canonical_smiles>
CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1

> <full_mwt>
432.33

> <full_molformula>
C17H19Cl2N3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 12 14  2  0
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 10  5  1  0
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 26 21  1  0
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M  END
> <activity_id>
3053834

> <pubmed_id>
19648014

> <molregno>
594070

> <chembl_id>
CHEMBL596036

> <canonical_smiles>
CS(=O)(=O)Nc1ccc(OCCN2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1

> <full_mwt>
444.34

> <full_molformula>
C18H19Cl2N3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0
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 10  5  1  0
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M  END
> <activity_id>
3053835

> <pubmed_id>
19648014

> <molregno>
594164

> <chembl_id>
CHEMBL594417

> <canonical_smiles>
CS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1

> <full_mwt>
458.37

> <full_molformula>
C19H21Cl2N3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    5.4330   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447   -2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8575   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433   -1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2894   -0.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5031   -2.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0276   -3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3400   -4.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -5.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -3.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -3.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2865   -1.6917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1506   -0.6918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -2.9377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 11  2  0
  7  8  2  0
 14 16  1  0
  8  3  1  0
 17  1  1  6
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
  7 27  1  0
  3  4  2  0
 27 28  1  0
 12 13  2  0
 27 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
  6 31  1  0
M  END
> <activity_id>
3095239

> <pubmed_id>
20045321

> <molregno>
600662

> <chembl_id>
CHEMBL607982

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@H]2C[C@@H]3CNC[C@@H]3C2)c1

> <full_mwt>
410.42

> <full_molformula>
C20H22F4N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   20.1412  -22.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8557  -22.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5701  -22.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5681  -23.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2817  -23.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9971  -23.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9945  -22.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2803  -22.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4267  -22.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4267  -21.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7122  -22.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0352  -22.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1358  -26.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7075  -22.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4234  -22.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4193  -27.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1364  -22.2766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4263  -23.5166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1333  -23.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4153  -28.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7000  -27.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
  7  8  2  0
 29 33  1  0
 14 16  1  0
 30 34  1  0
  8  3  1  0
 30 35  1  0
 17  1  1  1
 30 36  1  0
M  END
> <activity_id>
3095240

> <pubmed_id>
20045321

> <molregno>
600582

> <chembl_id>
CHEMBL605744

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(C)(C)O)C[C@@H]3C2)c1

> <full_mwt>
480.53

> <full_molformula>
C24H31F3N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
   13.0505  -21.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7651  -20.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4796  -21.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4775  -22.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1912  -22.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9067  -22.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9040  -21.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1898  -20.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3359  -20.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3359  -20.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6214  -21.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9443  -20.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2837  -21.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5496  -22.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3864  -22.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3866  -24.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6171  -20.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3245  -26.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6076  -27.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0360  -27.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
  7  8  2  0
 29 33  1  0
 14 16  1  0
 30 34  1  0
  8  3  1  0
 30 35  1  0
 17  1  1  1
 35 36  2  0
 17 18  1  0
 36 37  1  0
 37 38  2  0
  1  9  1  0
 38 39  1  0
 18 21  1  0
 39 40  2  0
 40 35  1  0
M  END
> <activity_id>
3095241

> <pubmed_id>
20045321

> <molregno>
600581

> <chembl_id>
CHEMBL597033

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(O)c4ccccc4)C[C@@H]3C2)c1

> <full_mwt>
528.58

> <full_molformula>
C28H31F3N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.6079  -21.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223  -20.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368  -21.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347  -21.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
  7  8  2  0
 29 33  1  0
 14 16  1  0
 30 34  1  0
  8  3  1  0
 34 35  1  0
 17  1  1  1
 34 36  1  0
 17 18  1  0
 34 37  1  0
M  END
> <activity_id>
3095242

> <pubmed_id>
20045321

> <molregno>
600580

> <chembl_id>
CHEMBL597032

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CCC(F)(F)F)C[C@@H]3C2)c1

> <full_mwt>
504.48

> <full_molformula>
C23H26F6N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.9130  -21.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985  -20.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840  -21.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861  -22.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725  -22.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570  -22.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597  -21.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739  -20.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275  -20.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275  -20.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420  -21.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227  -20.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871  -21.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196  -22.1041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888  -22.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8942  -22.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130  -22.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771  -22.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423  -22.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971  -23.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190  -23.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769  -24.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143  -24.6549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471  -24.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750  -23.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1458  -23.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184  -25.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467  -20.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693  -21.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348  -25.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823  -20.8766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722  -22.1166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792  -21.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473  -25.4729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389  -26.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
  7  8  2  0
 29 33  1  0
 14 16  1  0
 30 34  1  0
  8  3  1  0
 30 35  1  0
M  END
> <activity_id>
3095243

> <pubmed_id>
20045321

> <molregno>
600579

> <chembl_id>
CHEMBL605540

> <canonical_smiles>
CC(F)CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <full_mwt>
468.5

> <full_molformula>
C23H28F4N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   15.4757  -14.6886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1902  -14.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9048  -14.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9027  -15.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164  -15.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3319  -15.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3292  -14.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6150  -14.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7611  -14.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7611  -13.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0466  -14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3695  -14.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7089  -14.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9748  -15.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7998  -15.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4993  -16.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4757  -15.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8115  -15.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1464  -15.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916  -16.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0697  -16.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8117  -17.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4744  -18.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1416  -17.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7138  -16.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2428  -16.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4703  -18.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423  -14.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7583  -14.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7538  -19.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4714  -14.2652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7612  -15.5053    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4683  -15.0887    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
  7  8  2  0
 29 33  1  0
M  END
> <activity_id>
3095244

> <pubmed_id>
20045321

> <molregno>
600501

> <chembl_id>
CHEMBL604805

> <canonical_smiles>
CCN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <full_mwt>
436.48

> <full_molformula>
C22H27F3N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    5.3079  -15.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223  -14.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368  -15.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347  -16.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483  -16.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1638  -16.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612  -15.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469  -14.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934  -14.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934  -14.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788  -15.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019  -14.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412  -15.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3079  -16.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437  -16.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785  -16.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237  -17.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018  -17.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439  -18.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065  -18.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738  -18.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458  -17.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750  -17.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025  -19.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8742  -14.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901  -15.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6834  -16.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4910  -16.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010  -15.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3467  -14.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788  -16.5583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 29 30  1  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
  7  8  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 14 16  1  0
  6 34  1  0
M  END
> <activity_id>
3095245

> <pubmed_id>
20045321

> <molregno>
600500

> <chembl_id>
CHEMBL599482

> <canonical_smiles>
CN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(OC4CCCC4)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <full_mwt>
440.56

> <full_molformula>
C25H33FN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.1130  -15.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985  -14.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840  -15.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861  -15.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725  -16.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570  -15.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597  -15.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739  -14.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275  -14.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275  -13.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420  -15.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190  -14.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796  -15.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137  -15.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888  -15.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942  -16.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130  -15.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971  -17.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190  -17.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769  -17.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143  -18.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471  -17.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750  -17.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458  -17.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184  -19.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580  -16.2875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533  -14.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693  -15.0416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504  -13.8067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333  -14.0417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  6 28  1  0
 12 13  2  0
  7 29  1  0
 13 14  1  0
 29 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
M  END
> <activity_id>
3095246

> <pubmed_id>
20045321

> <molregno>
600499

> <chembl_id>
CHEMBL603695

> <canonical_smiles>
CN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <full_mwt>
424.44

> <full_molformula>
C21H24F4N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.5954   -8.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3098   -8.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0243   -8.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0222   -9.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7358  -10.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8735  -13.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8776   -8.8666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
 27 28  1  0
 12 13  2  0
  6 29  1  0
 13 14  1  0
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 14 15  1  0
 30 31  1  0
 15 11  2  0
 30 32  1  0
  7  8  2  0
 30 33  1  0
M  END
> <activity_id>
3095247

> <pubmed_id>
20045321

> <molregno>
600498

> <chembl_id>
CHEMBL599480

> <canonical_smiles>
CCN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <full_mwt>
438.47

> <full_molformula>
C22H26F4N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    7.5063   -8.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207   -8.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0
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  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
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 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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  5  6  2  0
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  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
M  END
> <activity_id>
3095248

> <pubmed_id>
20045321

> <molregno>
600427

> <chembl_id>
CHEMBL598659

> <canonical_smiles>
CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <full_mwt>
422.45

> <full_molformula>
C21H25F3N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   -2.8338   -9.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -8.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -9.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
  7 27  1  0
  3  4  2  0
 27 28  1  0
 28 29  1  0
 12 13  2  0
 13 14  1  0
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 15 11  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
  7  8  2  0
  6 33  1  0
 14 16  1  0
 33 34  1  0
M  END
> <activity_id>
3095249

> <pubmed_id>
20045321

> <molregno>
600426

> <chembl_id>
CHEMBL603893

> <canonical_smiles>
COc1ccc(CN(C(=O)c2cn(C)cn2)[C@@H]2C[C@@H]3CNC[C@@H]3C2)cc1OC1CCCC1

> <full_mwt>
438.57

> <full_molformula>
C25H34N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.6704   -3.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3848   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0993   -3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9559   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9559   -1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7092   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
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 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
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  3  4  2  0
 27 28  1  0
 28 29  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END
> <activity_id>
3095250

> <pubmed_id>
20045321

> <molregno>
600425

> <chembl_id>
CHEMBL603691

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2cccc(OC3CCCC3)c2)[C@@H]2C[C@@H]3CNC[C@@H]3C2)c1

> <full_mwt>
408.55

> <full_molformula>
C24H32N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
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  1  2  1  0
 21 26  1  6
  6  7  1  0
  3  4  2  0
 12 13  2  0
  7 27  1  0
 13 14  1  0
 27 28  1  0
 14 15  1  0
 28 29  1  0
 15 11  2  0
 28 30  1  0
M  END
> <activity_id>
3095251

> <pubmed_id>
20045321

> <molregno>
600424

> <chembl_id>
CHEMBL599264

> <canonical_smiles>
CC(C)Oc1cccc(CN(C(=O)c2cn(C)cn2)[C@@H]2C[C@@H]3CNC[C@@H]3C2)c1

> <full_mwt>
382.51

> <full_molformula>
C22H30N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   -1.9610   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2486   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  1  1  1
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 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
  7 27  1  0
  3  4  2  0
 27 28  1  0
 28 29  1  0
 12 13  2  0
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 29 30  1  0
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 31 32  1  0
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M  END
> <activity_id>
3095252

> <pubmed_id>
20045321

> <molregno>
600360

> <chembl_id>
CHEMBL599060

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2ccc(F)c(OC3CCCC3)c2)[C@@H]2C[C@@H]3CNC[C@@H]3C2)c1

> <full_mwt>
426.54

> <full_molformula>
C24H31FN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.7798    2.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 11  2  0
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 17  1  1  1
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 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
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 11 12  1  0
 21 22  1  0
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 23 24  1  0
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  1  2  1  0
 21 26  1  6
  6  7  1  0
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  3  4  2  0
 27 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
 14 15  1  0
 28 31  1  0
M  END
> <activity_id>
3095253

> <pubmed_id>
20045321

> <molregno>
600359

> <chembl_id>
CHEMBL596700

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CNC[C@@H]3C2)c1

> <full_mwt>
408.42

> <full_molformula>
C20H23F3N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.4042    2.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1187    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 11  2  0
  7  8  2  0
 14 16  1  0
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 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
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 27 28  1  0
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 13 14  1  0
 27 30  1  0
 14 15  1  0
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M  END
> <activity_id>
3095254

> <pubmed_id>
20045321

> <molregno>
600358

> <chembl_id>
CHEMBL596699

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@@H]3CNC[C@@H]3C2)c1

> <full_mwt>
410.42

> <full_molformula>
C20H22F4N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  2  7  1  0
 18 19  2  0
  8 10  1  0
 18 20  1  0
 20 21  1  0
  3  4  1  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
  5  6  1  0
 23 25  1  0
M  END
> <activity_id>
3095255

> <pubmed_id>
20045321

> <molregno>
1705902

> <chembl_id>
CHEMBL3217125

> <canonical_smiles>
Cl.Cl.Cl.Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1

> <full_mwt>
456.25

> <full_molformula>
C18H26Cl4N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   22.6833  -18.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8208  -17.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  9  1  0
  4  1  1  0
  5  7  2  0
  6  5  1  0
  7  2  1  0
  8 13  1  0
  9 19  2  0
 10 12  2  0
 11  2  1  0
 12  1  1  0
 13 24  1  0
 14  3  2  0
 15 10  1  0
 16 14  1  0
 17 20  2  0
 18 10  1  0
 19  7  1  0
 20 16  1  0
 21  6  2  0
 22 17  1  0
 23 15  2  0
 24 33  2  0
 25  4  1  0
 26  4  1  0
 27  4  1  0
 28  8  1  0
 29  8  1  0
 30  8  1  0
 31 15  1  0
 32 14  1  0
 33 20  1  0
 34 21  1  0
 11 18  2  0
  6  3  1  0
 32 34  2  0
 13 22  2  0
M  END
> <activity_id>
3404399

> <pubmed_id>
20615696

> <molregno>
686255

> <chembl_id>
CHEMBL1214402

> <canonical_smiles>
NC(=O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1

> <full_mwt>
479.34

> <full_molformula>
C20H11F6N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   14.1194   -4.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4064   -4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3222   -3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5154   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6505   -4.7690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   -7.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8520   -8.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
  8 11  1  0
  9 10  1  0
 10 16  1  0
 15 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  1
 30  1  1  0
  2 31  2  0
 13 32  1  0
  1  2  1  0
 32 33  2  0
 33 36  1  0
  2  3  1  0
 35 34  1  0
 34 13  2  0
 35 36  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  1  0
M  END
> <activity_id>
3423321

> <pubmed_id>
20655213

> <molregno>
688723

> <chembl_id>
CHEMBL1222288

> <canonical_smiles>
O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1

> <full_mwt>
586.45

> <full_molformula>
C27H21Cl2N3O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   20.5876  -11.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
 10 16  1  0
 15 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  1
 30  1  1  0
  2 31  2  0
 13 32  1  0
  1  2  1  0
 32 33  2  0
 33 36  1  0
  2  3  1  0
 35 34  1  0
 34 13  2  0
 35 36  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  1  0
  8  9  1  0
 28 40  1  0
  8 11  1  0
 40 41  1  0
M  END
> <activity_id>
3423323

> <pubmed_id>
20655213

> <molregno>
688726

> <chembl_id>
CHEMBL1222291

> <canonical_smiles>
CCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2

> <full_mwt>
614.51

> <full_molformula>
C29H25Cl2N3O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
3506991

> <pubmed_id>
20822905

> <molregno>
706535

> <chembl_id>
CHEMBL1257534

> <canonical_smiles>
Cn1ncc2c(Nc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21

> <full_mwt>
419.47

> <full_molformula>
C20H17N7O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
3506997

> <pubmed_id>
20822905

> <molregno>
706536

> <chembl_id>
CHEMBL1257535

> <canonical_smiles>
Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21

> <full_mwt>
420.45

> <full_molformula>
C20H16N6O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
3507003

> <pubmed_id>
20822905

> <molregno>
706654

> <chembl_id>
CHEMBL1257652

> <canonical_smiles>
Cn1ncc2c(-c3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21

> <full_mwt>
404.46

> <full_molformula>
C20H16N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
3507009

> <pubmed_id>
20822905

> <molregno>
706655

> <chembl_id>
CHEMBL1257653

> <canonical_smiles>
Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3cccc4[nH]ncc34)nc21

> <full_mwt>
419.47

> <full_molformula>
C21H17N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10 13  1  6
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M  END
> <activity_id>
5240849

> <pubmed_id>
21324688

> <molregno>
1073692

> <chembl_id>
CHEMBL1683566

> <canonical_smiles>
COc1ccc(-c2cc(N3C[C@H](N)[C@@H](N4CCCCC4=O)C3)ncn2)cn1

> <full_mwt>
368.44

> <full_molformula>
C19H24N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    1.6140  -13.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  1
  6  1  1  0
 10 13  1  6
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  8  9  1  0
  9 10  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  3  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
  1 20  1  0
M  END
> <activity_id>
5240850

> <pubmed_id>
21324688

> <molregno>
1073693

> <chembl_id>
CHEMBL1683567

> <canonical_smiles>
N[C@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@@H]1N1CCCCC1=O

> <full_mwt>
338.42

> <full_molformula>
C18H22N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.3770  -12.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0552  -10.4408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813  -10.0555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
 10 13  1  6
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  8  9  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 22 25  1  0
  9 12  1  1
 22 26  1  0
M  END
> <activity_id>
5240851

> <pubmed_id>
21324688

> <molregno>
1073694

> <chembl_id>
CHEMBL1683568

> <canonical_smiles>
N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CCCCC1=O

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   14.8406  -12.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8396  -13.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2310  -10.7054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
 10 13  1  6
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  8  9  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 22 25  1  0
  9 12  1  1
 22 26  1  0
M  END
> <activity_id>
5240852

> <pubmed_id>
21324688

> <molregno>
1073695

> <chembl_id>
CHEMBL1683569

> <canonical_smiles>
N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CCCCC1=O

> <full_mwt>
367.4

> <full_molformula>
C16H23F2N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   21.5098  -12.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2231  -13.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2193  -10.2691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
 20 21  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  1 20  1  0
  5  6  2  0
 15 25  1  0
  9 12  1  1
 15 26  1  0
  6  1  1  0
 22 27  1  0
 10 13  1  6
 22 28  1  0
M  END
> <activity_id>
5240853

> <pubmed_id>
21324688

> <molregno>
1073696

> <chembl_id>
CHEMBL1683570

> <canonical_smiles>
N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CC(F)(F)CCC1=O

> <full_mwt>
402.4

> <full_molformula>
C17H22F4N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
 20 21  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  7  1  0
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 23 24  1  0
 24 20  1  0
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 15 25  1  0
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  6  1  1  0
 22 27  1  0
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M  END
> <activity_id>
5240854

> <pubmed_id>
21324688

> <molregno>
1073697

> <chembl_id>
CHEMBL1683571

> <canonical_smiles>
N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CC(F)(F)CCC1=O

> <full_mwt>
403.38

> <full_molformula>
C16H21F4N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   11.1751  -24.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5847  -23.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1379  -19.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1334  -18.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474  -18.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661  -19.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548  -20.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480  -19.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6311  -26.1655    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5573  -26.5507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555  -18.0170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7632  -18.1492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
 20 21  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  1 20  1  0
  5  6  2  0
  5 25  1  0
  9 12  1  1
 15 26  1  0
  6  1  1  0
 15 27  1  0
 10 13  1  6
 22 28  1  0
 13 14  1  0
 22 29  1  0
M  END
> <activity_id>
5240855

> <pubmed_id>
21324688

> <molregno>
1073698

> <chembl_id>
CHEMBL1683572

> <canonical_smiles>
Cc1nc(N2C[C@H](N)[C@@H](N3CC(F)(F)CCC3=O)C2)cc(N2CCC(F)(F)C2)n1

> <full_mwt>
416.42

> <full_molformula>
C18H24F4N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   10.6713   -8.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -9.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3922   -9.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071   -9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8081   -8.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8458   -9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0
  2  3  1  0
 16 18  1  0
 18 19  1  0
  3  4  1  0
  4  5  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12  8  1  0
 21 24  1  0
 12  7  1  1
 24 25  2  0
  5  6  1  0
 22 26  1  0
 26 19  1  0
 19 27  1  6
  1  2  1  0
 22 28  1  6
 10 13  1  6
  2 29  1  0
  1  7  1  0
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 13 14  1  0
 30 31  1  0
  8  9  1  0
 31 32  1  0
 13 15  1  0
 31 33  1  0
 32 34  1  0
 10 16  1  0
 32 35  1  0
  1  6  1  0
 32 36  1  0
M  END
> <activity_id>
5246186

> <pubmed_id>
21316220

> <molregno>
1075025

> <chembl_id>
CHEMBL1684707

> <canonical_smiles>
CC(CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2F)C1)C(F)(F)F

> <full_mwt>
491.57

> <full_molformula>
C24H37F4N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   20.5470   -8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1213   -8.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1243   -9.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5571   -9.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0
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  3  4  1  0
  4  5  1  0
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 18 23  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 12  8  1  0
 21 24  1  0
 12  7  1  1
 24 25  2  0
  5  6  1  0
 22 26  1  0
 26 19  1  0
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  1  2  1  0
 22 28  1  6
 10 13  1  6
  2 29  1  0
  1  7  1  0
 24 30  1  0
 13 14  1  0
 30 31  1  0
  8  9  1  0
 31 32  1  0
 13 15  1  0
 32 33  1  0
 32 34  1  0
 10 16  1  0
 32 35  1  0
M  END
> <activity_id>
5246187

> <pubmed_id>
21316220

> <molregno>
1075026

> <chembl_id>
CHEMBL1684708

> <canonical_smiles>
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](NC2CCOCC2F)C1

> <full_mwt>
477.54

> <full_molformula>
C23H35F4N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   -7.8485    8.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8948    8.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
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  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  6 11  2  0
 10 11  1  0
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 14 15  1  0
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 15 16  2  0
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 27 28  1  0
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 24 30  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 28 33  2  0
 32 33  1  0
 26 34  2  0
  5 35  1  0
M  END
> <activity_id>
6221512

> <pubmed_id>
19428251

> <molregno>
452650

> <chembl_id>
CHEMBL472212

> <canonical_smiles>
CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O

> <full_mwt>
506.51

> <full_molformula>
C22H21F3N6O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   13.4052   -6.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8076   -6.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -4.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617   -4.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -3.7292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -4.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499   -3.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 13 14  1  0
  2  3  1  0
 13 15  1  0
  6  7  2  0
 13 16  1  0
 17 18  1  0
  7  8  1  0
  3  4  2  0
  8  9  2  0
  4 26  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  9 10  1  0
 19 22  1  1
  1  2  2  0
 22 23  1  0
 10 11  2  0
 22 24  1  0
 25 26  2  0
 11  6  1  0
  2  5  1  0
  8 12  1  0
 26 27  1  0
 18 12  1  6
 27 28  1  0
 25  1  1  0
 27 29  2  0
  9 13  1  0
 27 30  2  0
M  END
> <activity_id>
6221513

> <pubmed_id>
19428251

> <molregno>
453009

> <chembl_id>
CHEMBL519418

> <canonical_smiles>
CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F

> <full_mwt>
443.5

> <full_molformula>
C19H24F3N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.3964    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    3.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -2.7223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5069   -1.8973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3181    1.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8254    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    3.0527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    3.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    4.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  1 23  2  0
 24  1  1  0
 23  2  1  0
 26  2  2  0
  3 10  2  0
  3 21  1  0
  3 22  1  0
  9  4  2  0
  4 10  1  0
  6  5  1  0
  6  7  1  0
  6  8  1  0
  9  6  1  0
 11  9  1  0
 11 12  1  0
 11 21  2  0
 13 12  1  6
 13 14  1  0
 17 13  1  0
 14 15  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  1
 19 18  1  0
 20 18  1  0
 25 24  2  0
 26 25  1  0
 26 27  1  0
 28 27  2  0
 29 27  2  0
 30 27  1  0
 31 30  1  0
M  END
> <activity_id>
6221514

> <pubmed_id>
19428251

> <molregno>
453084

> <chembl_id>
CHEMBL509485

> <canonical_smiles>
CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <full_mwt>
458.51

> <full_molformula>
C19H25F3N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   -2.0433    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9646   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1858    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0103    1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  2  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
  1 14  1  0
 28 30  1  0
  4  7  1  0
 15 31  1  0
 32 31  1  0
 33 32  1  0
 31 33  1  0
 14 15  1  0
  3  4  2  0
M  END
> <activity_id>
6221515

> <pubmed_id>
19428251

> <molregno>
1150508

> <chembl_id>
CHEMBL1783837

> <canonical_smiles>
CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(=O)(=O)NC3CC3)cc2)ncc1C(F)(F)F

> <full_mwt>
484.55

> <full_molformula>
C21H27F3N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0277   -8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922   -9.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -9.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0707   -9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992   -9.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3918   -7.9442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1461   -8.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221516

> <pubmed_id>
19428251

> <molregno>
1341412

> <chembl_id>
CHEMBL2029180

> <canonical_smiles>
CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <full_mwt>
456.54

> <full_molformula>
C20H27F3N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   11.7731   -8.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0996   -9.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7102   -7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
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 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221517

> <pubmed_id>
19428251

> <molregno>
1341413

> <chembl_id>
CHEMBL2029181

> <canonical_smiles>
CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.4273   -8.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5689   -9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465  -10.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9880   -9.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415   -8.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594   -8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7674   -9.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4037   -9.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816   -9.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8176   -9.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6748   -8.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8905   -7.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9256   -7.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3105   -7.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0902   -7.9511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663   -6.8501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9402   -7.1292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5963   -9.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4064   -9.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0219   -9.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7372   -9.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5573   -8.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7466  -10.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9315  -10.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2884  -11.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918   -8.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550   -7.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120   -8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
  1 14  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221518

> <pubmed_id>
19428251

> <molregno>
1341414

> <chembl_id>
CHEMBL2029182

> <canonical_smiles>
CC(C)N=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <full_mwt>
484.59

> <full_molformula>
C22H31F3N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.0806   -8.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444   -9.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7461   -9.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3288   -6.8840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1030   -9.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7710  -10.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872  -10.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331  -11.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
  1 14  1  0
 28 30  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221519

> <pubmed_id>
19428251

> <molregno>
1341415

> <chembl_id>
CHEMBL2029183

> <canonical_smiles>
CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc([S+](C)(=N)[O-])cc2)ncc1C(F)(F)F

> <full_mwt>
442.51

> <full_molformula>
C19H25F3N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0277   -8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922   -9.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -9.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2992   -9.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5199   -7.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3918   -7.9442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0847   -9.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -9.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7548  -10.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663  -10.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202  -11.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461   -8.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221520

> <pubmed_id>
19428251

> <molregno>
1341412

> <chembl_id>
CHEMBL2029180

> <canonical_smiles>
CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <full_mwt>
456.54

> <full_molformula>
C20H27F3N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.3670   -8.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077   -9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810   -9.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -8.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9955   -8.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6936   -9.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3261   -9.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996   -9.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7320   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5900   -8.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8102   -7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1812   -8.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -8.6008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8683   -7.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2219   -7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971   -7.9049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0786   -6.8103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8480   -7.0879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5062   -9.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3116   -9.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9234   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6347   -9.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4558   -8.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6346   -8.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6499  -10.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8394  -10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1887  -11.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -8.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221521

> <pubmed_id>
19428251

> <molregno>
1341413

> <chembl_id>
CHEMBL2029181

> <canonical_smiles>
CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.2037   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892   -7.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2037   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -7.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -8.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -9.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -10.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458   -9.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458   -8.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9182   -5.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5057   -5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6327   -5.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3307   -6.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -10.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -11.6917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353  -10.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8853  -10.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892  -10.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892  -10.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1567  -11.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9017  -12.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0767  -12.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8218  -11.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9413  -11.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544  -11.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128  -10.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1557   -6.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6807   -5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 15 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221522

> <pubmed_id>
19428251

> <molregno>
1590684

> <chembl_id>
CHEMBL2448536

> <canonical_smiles>
CC[S+]([O-])(=NC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0277   -8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922   -9.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -9.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2992   -9.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5199   -7.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7548  -10.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663  -10.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202  -11.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461   -8.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221523

> <pubmed_id>
19428251

> <molregno>
1341412

> <chembl_id>
CHEMBL2029180

> <canonical_smiles>
CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <full_mwt>
456.54

> <full_molformula>
C20H27F3N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.3670   -8.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077   -9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810   -9.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -8.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9955   -8.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6936   -9.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3261   -9.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996   -9.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7320   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5900   -8.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8102   -7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1812   -8.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9971   -7.9049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5062   -9.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3116   -9.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6499  -10.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8394  -10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1887  -11.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -8.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221524

> <pubmed_id>
19428251

> <molregno>
1341413

> <chembl_id>
CHEMBL2029181

> <canonical_smiles>
CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    7.3206  -12.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  4 11  1  0
  6  9  2  0
 14 17  1  0
  5  7  1  0
 17 18  2  0
  7  8  2  0
 17 19  1  0
  8  9  1  0
 19 20  1  0
  4  5  1  0
 10 21  1  0
  8 10  1  0
 21 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
  5  1  1  0
  6  1  1  0
 11 12  2  0
 20 25  1  0
  2  3  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  1  0
M  END
> <activity_id>
6300932

> <pubmed_id>
21705219

> <molregno>
689647

> <chembl_id>
CHEMBL1223203

> <canonical_smiles>
CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1

> <full_mwt>
378.48

> <full_molformula>
C21H26N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0
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 15 16  2  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  9 15  1  0
  4  1  2  0
 18 21  1  0
  3 10  1  0
 21 22  2  0
  5  6  1  0
 21 23  1  0
 10 11  1  0
 23 24  1  0
  5  2  1  0
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 11 12  1  0
 25 26  1  0
 26 27  1  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
  1  6  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
6300933

> <pubmed_id>
21705219

> <molregno>
1165289

> <chembl_id>
CHEMBL1807603

> <canonical_smiles>
O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1

> <full_mwt>
404.52

> <full_molformula>
C23H28N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   15.2225   -9.1354    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
 15 16  2  0
  6  7  2  0
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 17 18  2  0
  8  9  2  0
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  9  5  1  0
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  4  1  2  0
 18 21  1  0
  3 10  1  0
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  5  6  1  0
 21 23  1  0
 10 11  1  0
 23 24  1  0
  5  2  1  0
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 11 12  1  0
 25 26  1  0
 26 27  1  0
 13 12  1  0
 14 13  1  0
 28 26  1  0
 12 14  1  0
 19 29  1  0
M  END
> <activity_id>
6300934

> <pubmed_id>
21705219

> <molregno>
1165292

> <chembl_id>
CHEMBL1807606

> <canonical_smiles>
CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F

> <full_mwt>
396.47

> <full_molformula>
C21H25FN6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
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  6  7  2  0
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  4  1  2  0
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  5  6  1  0
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 11 12  1  0
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 14 13  1  0
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  1  6  1  0
  2  3  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <activity_id>
6300935

> <pubmed_id>
21705219

> <molregno>
1165293

> <chembl_id>
CHEMBL1807607

> <canonical_smiles>
O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F

> <full_mwt>
422.51

> <full_molformula>
C23H27FN6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0
 19 30  1  0
  2  3  2  0
 28 31  1  1
M  END
> <activity_id>
6300936

> <pubmed_id>
21705219

> <molregno>
1165295

> <chembl_id>
CHEMBL1807609

> <canonical_smiles>
O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F

> <full_mwt>
426.47

> <full_molformula>
C22H24F2N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
6300937

> <pubmed_id>
21705219

> <molregno>
1165305

> <chembl_id>
CHEMBL1807618

> <canonical_smiles>
O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCC4)nn23)cc1F

> <full_mwt>
426.47

> <full_molformula>
C22H24F2N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
6346898

> <pubmed_id>
21854078

> <molregno>
1172257

> <chembl_id>
CHEMBL1822179

> <canonical_smiles>
CC1CCN(CC(C)(C)NCC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)CC1

> <full_mwt>
477.49

> <full_molformula>
C23H29F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
6346907

> <pubmed_id>
21854078

> <molregno>
1172263

> <chembl_id>
CHEMBL1822185

> <canonical_smiles>
CC(CN1CCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
435.41

> <full_molformula>
C20H23F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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M  END
> <activity_id>
6346908

> <pubmed_id>
21854078

> <molregno>
1172264

> <chembl_id>
CHEMBL1822186

> <canonical_smiles>
CC1CC(C)CN(CCNCC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)C1

> <full_mwt>
463.47

> <full_molformula>
C22H27F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
6346910

> <pubmed_id>
21854078

> <molregno>
1172266

> <chembl_id>
CHEMBL1822188

> <canonical_smiles>
Cc1ccc(S(=O)(=O)N(CCN2CCCCC2)CC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1

> <full_mwt>
589.6

> <full_molformula>
C27H29F6N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0
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 16 11  2  0
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  1  6  1  0
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 11  9  1  0
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 31  6  1  0
M  END
> <activity_id>
6346911

> <pubmed_id>
21854078

> <molregno>
1172267

> <chembl_id>
CHEMBL1822189

> <canonical_smiles>
OC(CNCCN1CC2CCC1C2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
447.42

> <full_molformula>
C21H23F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  6  1  0
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 11  9  1  0
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  3  4  1  0
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 30  1  1  0
 14 15  2  0
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  7  8  2  0
 29 32  1  0
M  END
> <activity_id>
6346912

> <pubmed_id>
21854078

> <molregno>
1172268

> <chembl_id>
CHEMBL1822190

> <canonical_smiles>
CC(CN1CC2CCC1C2)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
461.45

> <full_molformula>
C22H25F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.1481  -15.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170  -16.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104  -16.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
6346913

> <pubmed_id>
21854078

> <molregno>
1172269

> <chembl_id>
CHEMBL1822191

> <canonical_smiles>
CC(C)(CN1CC2CCC1C2)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
475.48

> <full_molformula>
C23H27F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 47 50  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
6346914

> <pubmed_id>
21854078

> <molregno>
1172270

> <chembl_id>
CHEMBL1822192

> <canonical_smiles>
CN(CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)CC(O)c1ccc(C(F)(F)F)c2nc(C(F)(F)F)ccc12

> <full_mwt>
688.51

> <full_molformula>
C29H24F12N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 47 50  0  0  0  0  0  0  0  0999 V2000
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   10.0857  -25.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846  -26.4136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106  -25.6793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928  -26.4028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0391  -22.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640  -22.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6141  -22.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2641  -22.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1140  -23.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2538  -24.8723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2303  -23.4435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6517  -24.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  4 11  1  0
 22 24  1  0
  2  3  2  0
 23 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  1  0
 11 13  1  0
 24 28  1  0
  1  2  1  0
 28 29  1  0
 11 14  1  0
 29 30  1  0
 26 35  2  0
  6  7  1  0
 34 31  2  0
  8 15  1  0
 31 32  1  0
  3  4  1  0
 32 33  2  0
 33 26  1  0
 15 16  1  0
  7  8  2  0
 34 35  1  0
 15 17  1  0
 35 36  1  0
  4  6  2  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
 39 34  1  0
 10 19  1  0
 32 40  1  0
  5  1  2  0
 40 41  1  0
 19 20  1  0
 40 42  1  0
  9 10  2  0
 40 43  1  0
 19 21  1  0
 39 44  1  0
 10  5  1  0
 44 45  1  0
 20 22  1  0
 44 46  1  0
 44 47  1  0
M  END
> <activity_id>
6346916

> <pubmed_id>
21854078

> <molregno>
1172272

> <chembl_id>
CHEMBL1822194

> <canonical_smiles>
CNCCN(CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
688.51

> <full_molformula>
C29H24F12N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2152    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2164   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9315   -1.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993    1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 22 26  1  0
M  END
> <activity_id>
6346918

> <pubmed_id>
21854078

> <molregno>
1172274

> <chembl_id>
CHEMBL1822196

> <canonical_smiles>
CN(CCN)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
381.32

> <full_molformula>
C16H17F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   15.7236    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7224    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1508    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4354    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1498   -0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0077    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1537   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 22 26  1  0
  5  6  1  0
 25 27  1  0
M  END
> <activity_id>
6346919

> <pubmed_id>
21854078

> <molregno>
1172275

> <chembl_id>
CHEMBL1822197

> <canonical_smiles>
CNCCN(C)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
395.35

> <full_molformula>
C17H19F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
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 22 23  1  0
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 11 12  1  0
 22 26  1  0
  5  6  1  0
 26 27  1  0
 11 13  1  0
 27 28  2  0
  5  3  2  0
 28 29  1  0
 11 14  1  0
 29 30  2  0
  6  7  1  0
 30 31  1  0
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 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
6346920

> <pubmed_id>
21854078

> <molregno>
1172276

> <chembl_id>
CHEMBL1822198

> <canonical_smiles>
NCCN(Cc1ccccc1)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
457.42

> <full_molformula>
C22H21F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
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   -4.3151  -15.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0
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M  END
> <activity_id>
6346923

> <pubmed_id>
21854078

> <molregno>
1172279

> <chembl_id>
CHEMBL1822201

> <canonical_smiles>
CC(CNC(C)(C)C)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
437.43

> <full_molformula>
C20H25F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 10  5  1  0
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M  END
> <activity_id>
6346924

> <pubmed_id>
21854078

> <molregno>
1172280

> <chembl_id>
CHEMBL1822202

> <canonical_smiles>
CC(CNC1CCCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
463.47

> <full_molformula>
C22H27F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0
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  1  2  1  0
 15 16  1  0
  7  8  2  0
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 10  5  1  0
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 11 14  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
6346925

> <pubmed_id>
21854078

> <molregno>
1172281

> <chembl_id>
CHEMBL1822203

> <canonical_smiles>
CC(CNC1CCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
435.41

> <full_molformula>
C20H23F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
6346926

> <pubmed_id>
21854078

> <molregno>
1172282

> <chembl_id>
CHEMBL1822204

> <canonical_smiles>
CC(CNC1CCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
449.44

> <full_molformula>
C21H25F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0
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 10  5  1  0
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M  END
> <activity_id>
6346930

> <pubmed_id>
21854078

> <molregno>
602304

> <chembl_id>
CHEMBL599523

> <canonical_smiles>
OC(CNCCNCc1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
457.42

> <full_molformula>
C22H21F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   16.8850   -7.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5995   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3185   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  6  7  1  0
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  1  2  1  0
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  3  4  1  0
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  8  9  1  0
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 10  5  1  0
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 26 27  1  0
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M  END
> <activity_id>
6346931

> <pubmed_id>
21854078

> <molregno>
1172398

> <chembl_id>
CHEMBL1822319

> <canonical_smiles>
CCCCNCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
423.4

> <full_molformula>
C19H23F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  8 15  1  0
  1  2  1  0
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 10  5  1  0
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 27 28  1  0
 11 13  1  0
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 11 14  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
M  END
> <activity_id>
6346934

> <pubmed_id>
21854078

> <molregno>
1172401

> <chembl_id>
CHEMBL1822321

> <canonical_smiles>
CN(CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCC1

> <full_mwt>
449.44

> <full_molformula>
C21H25F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  8 15  1  0
  1  2  1  0
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  7  8  2  0
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  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
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 10  5  1  0
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 28 29  2  0
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 29 30  1  0
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 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
6346935

> <pubmed_id>
21854078

> <molregno>
1172402

> <chembl_id>
CHEMBL1822322

> <canonical_smiles>
OC(CNCCNc1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
443.39

> <full_molformula>
C21H19F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
6346936

> <pubmed_id>
21854078

> <molregno>
1172403

> <chembl_id>
CHEMBL1822323

> <canonical_smiles>
NCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
367.29

> <full_molformula>
C15H15F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   19.5971  -22.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0260  -22.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0286  -21.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 11 13  1  0
 27 28  1  0
  5  3  2  0
 28 29  1  0
 11 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  0
 31 26  1  0
  8 15  1  0
 25 32  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <activity_id>
6346937

> <pubmed_id>
21854078

> <molregno>
1172404

> <chembl_id>
CHEMBL1822324

> <canonical_smiles>
OC(CNCCN(C1CCCCC1)C1CCCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
531.59

> <full_molformula>
C27H35F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   10.3246  -25.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396  -25.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235  -24.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 11 13  1  0
 26 28  1  0
M  END
> <activity_id>
6346938

> <pubmed_id>
21854078

> <molregno>
1172405

> <chembl_id>
CHEMBL1822325

> <canonical_smiles>
CC(C)NCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
409.37

> <full_molformula>
C18H21F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  5  3  2  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 27 26  1  0
 28 27  1  0
 26 28  1  0
  5  6  1  0
 11 13  1  0
M  END
> <activity_id>
6346939

> <pubmed_id>
21854078

> <molregno>
1172406

> <chembl_id>
CHEMBL1822326

> <canonical_smiles>
OC(CNCCNC1CC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
407.36

> <full_molformula>
C18H19F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   10.9644   -1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6708   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
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  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
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 19 21  1  0
 10  5  1  0
 20 22  1  0
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 22 23  1  0
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 11 12  1  0
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 26 27  1  0
 11 13  1  0
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  5  3  2  0
 26 29  1  0
M  END
> <activity_id>
6346940

> <pubmed_id>
21854078

> <molregno>
1172407

> <chembl_id>
CHEMBL1822327

> <canonical_smiles>
CC(C)(C)NCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
423.4

> <full_molformula>
C19H23F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   22.2437   -2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
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 10  5  1  0
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 26 27  1  0
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 11 13  1  0
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 11 14  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
6346941

> <pubmed_id>
21854078

> <molregno>
1172408

> <chembl_id>
CHEMBL1822328

> <canonical_smiles>
OC(CNCCNC1CCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
435.41

> <full_molformula>
C20H23F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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    2.3619   -8.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
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  2  6  2  0
 22 23  1  0
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 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
6346942

> <pubmed_id>
21854078

> <molregno>
1172409

> <chembl_id>
CHEMBL1822329

> <canonical_smiles>
OC(CNCCNC1CCCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
449.44

> <full_molformula>
C21H25F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   11.7277   -5.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0158   -8.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
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  7  8  2  0
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  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
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 10  5  1  0
 20 22  1  0
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 22 23  1  0
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 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
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 26 27  1  0
 11 13  1  0
 26 28  1  0
  5  3  2  0
 25 29  1  0
M  END
> <activity_id>
6346943

> <pubmed_id>
21854078

> <molregno>
1172410

> <chembl_id>
CHEMBL1822330

> <canonical_smiles>
CC(C)N(C)CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
423.4

> <full_molformula>
C19H23F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   22.0255   -8.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  6  7  1  0
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  1  2  1  0
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 15 18  1  0
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 10 19  1  0
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 10  5  1  0
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 11 13  1  0
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 27 28  1  0
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M  END
> <activity_id>
6346944

> <pubmed_id>
21854078

> <molregno>
1172411

> <chembl_id>
CHEMBL1822331

> <canonical_smiles>
OC(CNCCNC1CCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <full_mwt>
421.39

> <full_molformula>
C19H21F6N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   -0.4958    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  1  1  0
  4  8  1  0
  5  3  1  0
  6  2  2  0
  7  6  1  0
  8  1  2  0
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 10  4  1  0
 11 12  1  0
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 13  5  1  0
 14  5  1  0
 15  5  1  0
 16  7  1  0
 17  7  1  0
 18  7  1  0
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 25 26  1  0
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M  END
> <activity_id>
6346945

> <pubmed_id>
21854078

> <molregno>
51162

> <chembl_id>
CHEMBL416956

> <canonical_smiles>
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1

> <full_mwt>
378.32

> <full_molformula>
C17H16F6N2O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 38 40  0  0  0  0  0  0  0  0999 V2000
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 17 20  1  0
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 13 14  1  1
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 29 30  1  0
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 30 31  1  0
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 23 32  1  0
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 35 36  1  0
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 19 17  1  0
  7 38  1  0
M  END
> <activity_id>
6354286

> <pubmed_id>
21784634

> <molregno>
1174603

> <chembl_id>
CHEMBL1824501

> <canonical_smiles>
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1.Cl

> <full_mwt>
548.12

> <full_molformula>
C29H42ClN3O5

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    1.4329   -4.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
  6 20  1  6
  8 10  1  0
 20 21  2  0
  3  4  1  0
 21 22  1  0
  8 11  1  0
 22 23  1  0
 12 10  1  0
 23 24  1  0
 13 12  1  0
 24 25  2  0
 25 20  1  0
 10 13  1  0
 22 26  2  0
  4  5  1  0
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  5  6  1  0
 16 28  1  0
 28 29  1  0
 11 14  1  0
 29 30  1  0
  5  7  1  1
 30 31  1  0
 14 15  2  0
 31 32  1  0
  1  2  1  0
 18 33  1  0
 15 16  1  0
 17 34  1  0
M  END
> <activity_id>
6354287

> <pubmed_id>
21784634

> <molregno>
1159109

> <chembl_id>
CHEMBL1796063

> <canonical_smiles>
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C

> <full_mwt>
530.51

> <full_molformula>
C27H36BrN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    9.3917   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1037   -1.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5338    1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2422   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
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  8 10  1  0
 20 21  2  0
  3  4  1  0
 21 22  1  0
  8 11  1  0
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 12 10  1  0
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 30 31  1  0
 14 15  2  0
 31 32  1  0
  1  2  1  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
M  END
> <activity_id>
6354288

> <pubmed_id>
21784634

> <molregno>
1158953

> <chembl_id>
CHEMBL1795909

> <canonical_smiles>
COCCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1

> <full_mwt>
506.47

> <full_molformula>
C26H33Cl2N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 38 40  0  0  0  0  0  0  0  0999 V2000
   13.8260    2.2687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.9479    2.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 19  1  0
 17 20  1  0
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  3  4  1  0
  6  7  1  0
 18 21  1  0
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 25 26  2  0
 26 21  1  0
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 27 28  1  0
 13 14  1  1
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 29 30  1  0
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 33 34  1  0
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 34 35  1  0
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M  END
> <activity_id>
6354321

> <pubmed_id>
21784634

> <molregno>
1174603

> <chembl_id>
CHEMBL1824501

> <canonical_smiles>
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1.Cl

> <full_mwt>
548.12

> <full_molformula>
C29H42ClN3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 28  1  1  0
 26 29  1  0
 25 30  1  0
  2 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 23 37  1  0
M  END
> <activity_id>
6354322

> <pubmed_id>
21784634

> <molregno>
1174606

> <chembl_id>
CHEMBL1824504

> <canonical_smiles>
COCCOc1cc(CCOC)cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1

> <full_mwt>
518.6

> <full_molformula>
C28H36F2N2O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    3.2147   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  3  1  6
 12 13  1  1
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 18 16  1  0
 19 18  1  0
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 17 20  1  0
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 25 20  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
  5 29  2  0
  6 30  1  0
 25 31  1  0
 28 32  1  0
M  END
> <activity_id>
6354323

> <pubmed_id>
21784634

> <molregno>
1174607

> <chembl_id>
CHEMBL1824505

> <canonical_smiles>
COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1

> <full_mwt>
458.0

> <full_molformula>
C25H32ClN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.8525    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  1  1  6
  7  8  1  1
  8  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  1  0
 13 11  1  0
 14 13  1  0
 11 14  1  0
 12 15  1  0
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 16 17  1  0
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 17 21  1  0
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  1 24  2  0
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 27 28  2  0
 28  1  1  0
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 25 30  1  0
  2 31  1  0
 23 32  1  0
 20 33  1  0
M  END
> <activity_id>
6354324

> <pubmed_id>
21784634

> <molregno>
1174601

> <chembl_id>
CHEMBL1824499

> <canonical_smiles>
COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1

> <full_mwt>
478.97

> <full_molformula>
C25H29ClF2N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -3.9240    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
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  1 24  2  0
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 28  1  1  0
 26 29  1  0
 25 30  1  0
  2 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 23 37  1  0
M  END
> <activity_id>
6354333

> <pubmed_id>
21784634

> <molregno>
1174606

> <chembl_id>
CHEMBL1824504

> <canonical_smiles>
COCCOc1cc(CCOC)cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1

> <full_mwt>
518.6

> <full_molformula>
C28H36F2N2O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   18.6500  -16.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0
 10 15  1  0
  1  2  1  0
  2 16  1  0
 16 17  1  0
  7  8  1  0
  1  6  1  0
 17 20  1  0
 19 18  1  0
 18 16  2  0
  8  9  2  0
  2  3  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
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 30 19  1  0
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 23 25  1  0
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 25 26  1  0
 13  8  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
 27 29  2  0
M  END
> <activity_id>
6381944

> <pubmed_id>
21871798

> <molregno>
1178500

> <chembl_id>
CHEMBL1833979

> <canonical_smiles>
O=C(O)CCc1nc2nc(N3CCC(Oc4cc(F)ccc4Br)CC3)sc2c(=O)[nH]1

> <full_mwt>
497.35

> <full_molformula>
C19H18BrFN4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   -1.1167    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  33   1  35  -1
M  END
> <activity_id>
7927642

> <pubmed_id>
21669526

> <molregno>
1262432

> <chembl_id>
CHEMBL1914990

> <canonical_smiles>
CC(C)N(/C(Cc1ccc([N+](=O)[O-])cc1)=N/P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)C

> <full_mwt>
495.52

> <full_molformula>
C26H30N3O5P

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
7927643

> <pubmed_id>
21669526

> <molregno>
1279

> <chembl_id>
CHEMBL24

> <canonical_smiles>
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

> <full_mwt>
266.34

> <full_molformula>
C14H22N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
7927644

> <pubmed_id>
21669526

> <molregno>
789

> <chembl_id>
CHEMBL13

> <canonical_smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1

> <full_mwt>
267.37

> <full_molformula>
C15H25NO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 18  3  1  0
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M  END
> <activity_id>
7929180

> <pubmed_id>
21924901

> <molregno>
202965

> <chembl_id>
CHEMBL333985

> <canonical_smiles>
OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1

> <full_mwt>
304.35

> <full_molformula>
C19H16N2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929182

> <pubmed_id>
21924901

> <molregno>
1263477

> <chembl_id>
CHEMBL1916025

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2ncn[nH]2)n2ccccc12

> <full_mwt>
293.31

> <full_molformula>
C16H12FN5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
7929183

> <pubmed_id>
21924901

> <molregno>
1263478

> <chembl_id>
CHEMBL1916026

> <canonical_smiles>
Cc1n[nH]c(-c2nc(Cc3ccccc3F)c3ccccn23)n1

> <full_mwt>
307.33

> <full_molformula>
C17H14FN5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
7929184

> <pubmed_id>
21924901

> <molregno>
1263479

> <chembl_id>
CHEMBL1916027

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)F)n[nH]2)n2ccccc12

> <full_mwt>
361.3

> <full_molformula>
C17H11F4N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
7929185

> <pubmed_id>
21924901

> <molregno>
1263480

> <chembl_id>
CHEMBL1916028

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)F)n[nH]2)n2ccccc12

> <full_mwt>
343.31

> <full_molformula>
C17H12F3N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0
  1  2  1  0
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 26 27  2  0
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 27 28  1  0
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 28 29  2  0
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M  END
> <activity_id>
7929186

> <pubmed_id>
21924901

> <molregno>
1263481

> <chembl_id>
CHEMBL1916029

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(Cc3ccccc3)n[nH]2)n2ccccc12

> <full_mwt>
383.43

> <full_molformula>
C23H18FN5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0
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 16 11  1  0
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 17 19  2  0
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M  END
> <activity_id>
7929187

> <pubmed_id>
21924901

> <molregno>
1263482

> <chembl_id>
CHEMBL1916030

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)C(F)(F)F)n[nH]2)n2ccccc12

> <full_mwt>
411.31

> <full_molformula>
C18H11F6N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929189

> <pubmed_id>
21924901

> <molregno>
1263484

> <chembl_id>
CHEMBL1916032

> <canonical_smiles>
NC(=O)c1n[nH]c(-c2nc(Cc3ccccc3F)c3ccccn23)n1

> <full_mwt>
336.33

> <full_molformula>
C17H13FN6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
7929190

> <pubmed_id>
21924901

> <molregno>
1263485

> <chembl_id>
CHEMBL1916033

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)F)n[nH]2)n2cccnc12

> <full_mwt>
362.29

> <full_molformula>
C16H10F4N6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929192

> <pubmed_id>
21924901

> <molregno>
1263487

> <chembl_id>
CHEMBL1916035

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)F)n[nH]2)c2ccccn12

> <full_mwt>
361.3

> <full_molformula>
C17H11F4N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929193

> <pubmed_id>
21924901

> <molregno>
1263488

> <chembl_id>
CHEMBL1916036

> <canonical_smiles>
FC(F)(F)c1n[nH]c(-c2nc(Cc3cncnc3)c3ccccn23)n1

> <full_mwt>
345.29

> <full_molformula>
C15H10F3N7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929194

> <pubmed_id>
21924901

> <molregno>
1263489

> <chembl_id>
CHEMBL1916037

> <canonical_smiles>
Cc1ncc(Cc2nc(-c3nc(C(F)(F)F)n[nH]3)n3ccccc23)cn1

> <full_mwt>
359.31

> <full_molformula>
C16H12F3N7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929195

> <pubmed_id>
21924901

> <molregno>
1263490

> <chembl_id>
CHEMBL1916038

> <canonical_smiles>
Cc1ncc(Cc2nc(-c3nc(C(F)(F)F)n[nH]3)n3cccc(F)c23)cn1

> <full_mwt>
377.31

> <full_molformula>
C16H11F4N7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   -1.3760   -7.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7753   -9.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8603  -11.5059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064  -11.9627    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708  -12.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -4.9409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 13 14  2  0
  1  2  1  0
 14 15  1  0
  5  4  1  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
  7 17  1  0
 17 18  2  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4  1  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
  9 10  1  0
 19 22  1  0
  5  6  2  0
 22 23  1  0
 10 11  1  0
 22 24  1  0
 22 25  1  0
 11 12  2  0
 16 26  1  0
M  END
> <activity_id>
7929196

> <pubmed_id>
21924901

> <molregno>
1263491

> <chembl_id>
CHEMBL1916039

> <canonical_smiles>
Fc1ncncc1Cn1nc(-c2nc(C(F)(F)F)n[nH]2)c2cccnc21

> <full_mwt>
364.27

> <full_molformula>
C14H8F4N8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   -4.4132   -2.4375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3474   -4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
 13 18  2  0
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 20 25  1  0
 19 20  1  0
 12 19  1  0
 16 26  1  0
  2 12  1  0
 11 27  2  0
 11 28  2  0
M  END
> <activity_id>
7939388

> <pubmed_id>
21995460

> <molregno>
1263772

> <chembl_id>
CHEMBL1916317

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
440.92

> <full_molformula>
C18H24ClF3N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    7.4538   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0446   -7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322   -6.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279   -6.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 11 13  1  0
 19 20  1  0
 12 19  1  0
 16 21  1  0
  2 12  1  0
 11 22  2  0
 11 23  2  0
 20 24  1  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 20  1  0
M  END
> <activity_id>
7939389

> <pubmed_id>
21995460

> <molregno>
1263773

> <chembl_id>
CHEMBL1916318

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
426.89

> <full_molformula>
C17H22ClF3N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.1369   -4.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8655   -1.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 11 13  1  0
 19 20  1  0
 12 19  1  0
 16 21  1  0
  2 12  1  0
 11 22  2  0
 11 23  2  0
 20 24  1  0
  1  2  1  0
  2  3  1  6
 24 25  1  0
 25 26  1  0
 26 20  1  0
M  END
> <activity_id>
7939390

> <pubmed_id>
21995460

> <molregno>
1263774

> <chembl_id>
CHEMBL1916319

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCC1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
412.86

> <full_molformula>
C16H20ClF3N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    7.0300   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 11 14  1  0
 13 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
7939391

> <pubmed_id>
21995460

> <molregno>
1263775

> <chembl_id>
CHEMBL1916320

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 11 14  1  0
 13 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
7939392

> <pubmed_id>
21995460

> <molregno>
1263776

> <chembl_id>
CHEMBL1916321

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 11 14  1  0
 13 27  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 28 27  1  0
M  END
> <activity_id>
7939393

> <pubmed_id>
21995460

> <molregno>
1263777

> <chembl_id>
CHEMBL1916322

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 11 14  1  0
 13 27  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 28 27  1  0
M  END
> <activity_id>
7939394

> <pubmed_id>
21995460

> <molregno>
1263778

> <chembl_id>
CHEMBL1916323

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  0
  2  3  1  6
 11 14  1  0
 13 26  1  0
 24 25  1  0
 25 28  1  0
 28 27  1  0
 27 26  1  0
M  END
> <activity_id>
7939395

> <pubmed_id>
21995460

> <molregno>
1263779

> <chembl_id>
CHEMBL1916324

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 28  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 11 14  1  0
 13 26  1  0
 28 24  1  0
 24 25  1  0
 25 27  1  0
 27 26  1  0
M  END
> <activity_id>
7939396

> <pubmed_id>
21995460

> <molregno>
1263780

> <chembl_id>
CHEMBL1916325

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
444.86

> <full_molformula>
C16H20ClF3N2O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 28  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 11 14  1  0
 13 26  1  0
 28 24  1  0
 24 25  1  0
 25 27  1  0
 27 26  1  0
M  END
> <activity_id>
7939397

> <pubmed_id>
21995460

> <molregno>
1263781

> <chembl_id>
CHEMBL1916326

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
444.86

> <full_molformula>
C16H20ClF3N2O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 13  1  0
M  END
> <activity_id>
7939398

> <pubmed_id>
21995460

> <molregno>
1263782

> <chembl_id>
CHEMBL1916327

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 13 27  1  0
M  END
> <activity_id>
7939399

> <pubmed_id>
21995460

> <molregno>
1263783

> <chembl_id>
CHEMBL1916328

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 24 25  1  0
 25 27  1  0
 27 26  1  0
 26 13  1  0
M  END
> <activity_id>
7939400

> <pubmed_id>
21995460

> <molregno>
1263784

> <chembl_id>
CHEMBL1916329

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 24 25  1  0
 25 27  1  0
 27 26  1  0
 13 26  1  0
M  END
> <activity_id>
7939401

> <pubmed_id>
21995460

> <molregno>
1263785

> <chembl_id>
CHEMBL1916330

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 24 25  1  0
 25 26  1  0
 26 13  1  0
M  END
> <activity_id>
7939402

> <pubmed_id>
21995460

> <molregno>
1263786

> <chembl_id>
CHEMBL1916331

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
414.83

> <full_molformula>
C15H18ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
 24 25  1  0
 25 26  1  0
 13 26  1  0
M  END
> <activity_id>
7939403

> <pubmed_id>
21995460

> <molregno>
1263787

> <chembl_id>
CHEMBL1916332

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
414.83

> <full_molformula>
C15H18ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  0
 24 26  1  0
 26 25  1  0
 25 13  1  0
M  END
> <activity_id>
7939404

> <pubmed_id>
21995460

> <molregno>
1263788

> <chembl_id>
CHEMBL1916333

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1COC1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
414.83

> <full_molformula>
C15H18ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 24 25  1  0
 25 26  1  0
 26 13  1  0
  2  3  1  6
 25 27  1  1
M  END
> <activity_id>
7939435

> <pubmed_id>
21995460

> <molregno>
1263789

> <chembl_id>
CHEMBL1916334

> <canonical_smiles>
C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 25 24  1  0
 25 26  1  0
 26 13  1  0
  2  3  1  6
 25 27  1  6
M  END
> <activity_id>
7939436

> <pubmed_id>
21995460

> <molregno>
1263790

> <chembl_id>
CHEMBL1916335

> <canonical_smiles>
C[C@@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
 24 27  1  0
 27 25  1  0
 13 25  1  0
  2  3  1  6
 27 26  1  0
 27 28  1  0
M  END
> <activity_id>
7939437

> <pubmed_id>
21995460

> <molregno>
1263791

> <chembl_id>
CHEMBL1916336

> <canonical_smiles>
CC1(C)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 24 27  1  0
 27 25  1  0
 25 13  1  0
  2  3  1  6
 27 26  1  0
 11 14  1  0
 27 28  1  0
M  END
> <activity_id>
7939438

> <pubmed_id>
21995460

> <molregno>
1263792

> <chembl_id>
CHEMBL1916337

> <canonical_smiles>
CC1(C)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329   -1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589   -1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 27  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 27 24  1  0
 24 25  1  0
 25 13  1  0
  2  3  1  6
 11 14  1  0
 27 26  1  0
 27 28  1  0
M  END
> <activity_id>
7939439

> <pubmed_id>
21995460

> <molregno>
1263793

> <chembl_id>
CHEMBL1916338

> <canonical_smiles>
CC1(C)CO[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329   -1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589   -1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 27  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
 27 24  1  0
 24 25  1  0
 13 25  1  0
  2  3  1  6
 11 14  1  0
 27 26  1  0
 27 28  1  0
M  END
> <activity_id>
7939440

> <pubmed_id>
21995460

> <molregno>
1263794

> <chembl_id>
CHEMBL1916339

> <canonical_smiles>
CC1(C)CO[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.7775   -3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -4.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -4.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -3.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -3.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -4.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -4.4432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334   -3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2400   -2.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -2.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   -2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0997   -2.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5277   -2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8103   -0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290   -3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2436   -3.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9571   -3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9531   -2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2361   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6705   -3.4214    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1  6  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  1
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 28 31  1  0
M  END
> <activity_id>
8008658

> <pubmed_id>
22079761

> <molregno>
1273323

> <chembl_id>
CHEMBL1938488

> <canonical_smiles>
C[C@H](NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccc(Cl)cc1

> <full_mwt>
439.95

> <full_molformula>
C23H26ClN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
8008659

> <pubmed_id>
22079761

> <molregno>
1273326

> <chembl_id>
CHEMBL1938491

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)(F)F

> <full_mwt>
493.92

> <full_molformula>
C23H23ClF3N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
8008660

> <pubmed_id>
22079761

> <molregno>
1273327

> <chembl_id>
CHEMBL1938492

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccccc1)c1ccc(Cl)cc1

> <full_mwt>
502.02

> <full_molformula>
C28H28ClN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
8008661

> <pubmed_id>
22079761

> <molregno>
1273332

> <chembl_id>
CHEMBL1938497

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1cccnc1

> <full_mwt>
503.01

> <full_molformula>
C27H27ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
8008662

> <pubmed_id>
22079761

> <molregno>
1273331

> <chembl_id>
CHEMBL1938496

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccncc1)c1ccc(Cl)cc1

> <full_mwt>
503.01

> <full_molformula>
C27H27ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
8008663

> <pubmed_id>
22079761

> <molregno>
1273333

> <chembl_id>
CHEMBL1938498

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1ccccn1

> <full_mwt>
503.01

> <full_molformula>
C27H27ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0
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  6  1  1  0
 25 27  1  0
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M  END
> <activity_id>
8008664

> <pubmed_id>
22079761

> <molregno>
1273351

> <chembl_id>
CHEMBL1938516

> <canonical_smiles>
CC(C)[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1

> <full_mwt>
398.98

> <full_molformula>
C24H31ClN2O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
8008665

> <pubmed_id>
22079761

> <molregno>
1273334

> <chembl_id>
CHEMBL1938499

> <canonical_smiles>
CC(NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)(c1ccncc1)c1ccc(Cl)cc1

> <full_mwt>
517.03

> <full_molformula>
C28H29ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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 14 15  1  0
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 18 25  1  0
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M  END
> <activity_id>
8008666

> <pubmed_id>
22079761

> <molregno>
1273353

> <chembl_id>
CHEMBL1938518

> <canonical_smiles>
O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccc(Cl)cc1)C(F)F

> <full_mwt>
406.9

> <full_molformula>
C22H25ClF2N2O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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   25.6336  -17.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
  3  4  2  0
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  2  3  1  0
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M  END
> <activity_id>
8008667

> <pubmed_id>
22079761

> <molregno>
1273361

> <chembl_id>
CHEMBL1938526

> <canonical_smiles>
Cn1cc(C(NC(=O)CCN2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2)cn1

> <full_mwt>
436.99

> <full_molformula>
C25H29ClN4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
8008668

> <pubmed_id>
22079761

> <molregno>
1273362

> <chembl_id>
CHEMBL1938527

> <canonical_smiles>
CC(NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccccc1-c1ccccc1

> <full_mwt>
412.58

> <full_molformula>
C28H32N2O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
8008669

> <pubmed_id>
22079761

> <molregno>
1074570

> <chembl_id>
CHEMBL1684295

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1

> <full_mwt>
540.46

> <full_molformula>
C26H27Cl2N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
8012036

> <pubmed_id>
22104144

> <molregno>
1273791

> <chembl_id>
CHEMBL1938952

> <canonical_smiles>
COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1

> <full_mwt>
415.37

> <full_molformula>
C21H16F3N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
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  8  9  1  0
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  4  5  1  0
 19 20  1  0
  8 10  2  0
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  2  3  1  0
 22 23  1  0
  5  6  2  0
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  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
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 12 13  1  0
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  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012134

> <pubmed_id>
22104144

> <molregno>
1273776

> <chembl_id>
CHEMBL1938937

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <full_mwt>
422.41

> <full_molformula>
C24H17F3N2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 26 27  2  0
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 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012135

> <pubmed_id>
22104144

> <molregno>
1273777

> <chembl_id>
CHEMBL1938938

> <canonical_smiles>
Cn1nc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0
 11 15  2  0
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 16 17  2  0
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 18 19  2  0
  4  5  1  0
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  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012136

> <pubmed_id>
22104144

> <molregno>
1273778

> <chembl_id>
CHEMBL1938939

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ncccc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   27.5550    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0
 31 26  1  0
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M  END
> <activity_id>
8012137

> <pubmed_id>
22104144

> <molregno>
1273779

> <chembl_id>
CHEMBL1938940

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnccc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -3.1302   -4.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -5.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
8012138

> <pubmed_id>
22104144

> <molregno>
1273780

> <chembl_id>
CHEMBL1938941

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccncc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.8209   -4.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
8012139

> <pubmed_id>
22104144

> <molregno>
1273781

> <chembl_id>
CHEMBL1938942

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccnc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0
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  3  4  2  0
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  1  2  2  0
 29 30  1  0
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 31 26  1  0
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M  END
> <activity_id>
8012140

> <pubmed_id>
22104144

> <molregno>
1273782

> <chembl_id>
CHEMBL1938943

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)n2)c(=O)c2ccccc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
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M  END
> <activity_id>
8012141

> <pubmed_id>
22104144

> <molregno>
1273783

> <chembl_id>
CHEMBL1938944

> <canonical_smiles>
Cn1cc(C(=O)Nc2cc(C(F)(F)F)c(-c3ccccc3)cn2)c(=O)c2ccccc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
8012142

> <pubmed_id>
22104144

> <molregno>
1273784

> <chembl_id>
CHEMBL1938945

> <canonical_smiles>
Cn1cc(C(=O)Nc2cnc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
8012143

> <pubmed_id>
22104144

> <molregno>
1273785

> <chembl_id>
CHEMBL1938946

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
8012144

> <pubmed_id>
22104144

> <molregno>
1273786

> <chembl_id>
CHEMBL1938947

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3cccnc3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
8012145

> <pubmed_id>
22104144

> <molregno>
1273787

> <chembl_id>
CHEMBL1938948

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccncc3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
8012146

> <pubmed_id>
22104144

> <molregno>
1273788

> <chembl_id>
CHEMBL1938949

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)n2)c(=O)c2cnccc21

> <full_mwt>
424.38

> <full_molformula>
C22H15F3N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
8012147

> <pubmed_id>
22104144

> <molregno>
1273789

> <chembl_id>
CHEMBL1938950

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)c2)c(=O)c2cnccc21

> <full_mwt>
424.38

> <full_molformula>
C22H15F3N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  5  7  1  0
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  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012171

> <pubmed_id>
22104144

> <molregno>
1273790

> <chembl_id>
CHEMBL1938951

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)n2)c(=O)c2cnccc21

> <full_mwt>
425.37

> <full_molformula>
C21H14F3N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  3  4  1  0
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  6  7  2  0
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  8  9  1  0
 13 18  1  0
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 31 32  1  0
 32 33  2  0
 33  1  1  0
M  END
> <activity_id>
10842923

> <pubmed_id>
22061639

> <molregno>
1331879

> <chembl_id>
CHEMBL2010836

> <canonical_smiles>
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1

> <full_mwt>
458.49

> <full_molformula>
C23H25F3N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   -2.8579   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  4  5  1  0
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M  END
> <activity_id>
10851521

> <pubmed_id>
24900263

> <molregno>
1335531

> <chembl_id>
CHEMBL2017803

> <canonical_smiles>
COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1

> <full_mwt>
403.94

> <full_molformula>
C20H22ClN3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  2  0
  4  5  1  0
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M  END
> <activity_id>
10851522

> <pubmed_id>
24900263

> <molregno>
1335532

> <chembl_id>
CHEMBL2017804

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1

> <full_mwt>
387.87

> <full_molformula>
C20H22ClN3O3

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
10851523

> <pubmed_id>
24900263

> <molregno>
1335533

> <chembl_id>
CHEMBL2017805

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(N2CCCCC2)c(C(F)(F)F)c1

> <full_mwt>
421.42

> <full_molformula>
C21H22F3N3O3

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
10851524

> <pubmed_id>
24900263

> <molregno>
1335534

> <chembl_id>
CHEMBL2017806

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1

> <full_mwt>
414.38

> <full_molformula>
C22H17F3N2O3

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
10851525

> <pubmed_id>
24900263

> <molregno>
1335535

> <chembl_id>
CHEMBL2017807

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(C)C)c1

> <full_mwt>
388.47

> <full_molformula>
C24H24N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
10851526

> <pubmed_id>
24900263

> <molregno>
1335536

> <chembl_id>
CHEMBL2017808

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccn2)c(C(F)(F)F)c1

> <full_mwt>
415.37

> <full_molformula>
C21H16F3N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
10851527

> <pubmed_id>
24900263

> <molregno>
1335537

> <chembl_id>
CHEMBL2017809

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2nccs2)c(C(F)(F)F)c1

> <full_mwt>
421.4

> <full_molformula>
C19H14F3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   -3.2170    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
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  3 10  1  0
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 15 16  1  0
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 18 25  1  0
 13 15  1  0
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M  END
> <activity_id>
10851528

> <pubmed_id>
24900263

> <molregno>
1335538

> <chembl_id>
CHEMBL2017810

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(C(C)C)c(C(F)(F)F)c1

> <full_mwt>
380.37

> <full_molformula>
C19H19F3N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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    3.5771   -0.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
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 23 24  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 16 23  1  0
 11 13  1  0
  9 10  1  0
 29 30  1  0
  3 29  1  0
M  END
> <activity_id>
10851529

> <pubmed_id>
24900263

> <molregno>
1335539

> <chembl_id>
CHEMBL2017811

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1

> <full_mwt>
436.31

> <full_molformula>
C18H14F6N2O4

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    9.5653   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 13 15  1  0
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 10 17  1  0
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 17 18  1  0
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 18 19  2  0
  9 10  2  0
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 20 21  1  0
  2  3  1  0
 21 24  1  0
 10 11  1  0
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 11 12  2  0
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 12  7  1  0
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 27 28  2  0
 28 23  1  0
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 23 29  1  0
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 29 30  1  0
M  END
> <activity_id>
10851530

> <pubmed_id>
24900263

> <molregno>
1273791

> <chembl_id>
CHEMBL1938952

> <canonical_smiles>
COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1

> <full_mwt>
415.37

> <full_molformula>
C21H16F3N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
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  5  1  1  0
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 30 11  1  0
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 11 12  1  0
 27 28  2  0
 28 23  1  0
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 12 13  1  0
  7 29  1  1
 13  9  1  0
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 29 32  1  0
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 31  3  2  0
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 34 35  1  0
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  6 40  1  6
M  END
> <activity_id>
10873267

> <pubmed_id>
22444683

> <molregno>
708212

> <chembl_id>
CHEMBL1259194

> <canonical_smiles>
C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1

> <full_mwt>
578.54

> <full_molformula>
C31H33Cl2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   13.7334   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2178   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0026   -1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032   -0.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2196   -0.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6697   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8073    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2202    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8071    2.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9812    2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5702    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9857    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    1.3309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7452    1.3176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 16 19  1  0
  4  5  1  0
 16 20  2  0
 19 21  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  2  6  1  0
 19 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 23 26  1  0
 15 10  1  0
 28 31  1  0
  5 10  1  1
  2  3  1  0
 32 33  2  0
  4 16  1  6
 33 34  1  0
  6  8  1  0
 34 35  2  0
 15 17  1  0
 35 36  1  0
  3  4  1  0
 36 37  2  0
 37 32  1  0
 30 32  1  0
 13 18  1  0
 33 38  1  0
  6  9  1  0
 36 39  1  0
M  END
> <activity_id>
10873362

> <pubmed_id>
22444683

> <molregno>
1338578

> <chembl_id>
CHEMBL2023202

> <canonical_smiles>
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1

> <full_mwt>
575.53

> <full_molformula>
C30H34Cl2F2N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    8.4589  -11.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1129  -11.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343  -10.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105  -10.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826  -12.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802  -12.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2086  -12.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750  -13.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -9.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -9.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728   -8.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4808  -10.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022  -10.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0220  -10.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8068  -10.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8074   -9.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0238   -9.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4739  -10.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6115   -8.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244   -7.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113   -6.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7854   -6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744   -7.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7899   -8.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0228   -6.2207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3706   -6.2237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 16 19  1  0
  4  5  1  0
 16 20  2  0
 19 21  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  2  6  1  0
 19 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 23 26  1  0
 15 10  1  0
 28 31  1  0
  5 10  1  1
  2  3  1  0
 32 33  2  0
  4 16  1  6
 33 34  1  0
  6  8  1  0
 34 35  2  0
 15 17  1  0
 35 36  1  0
  3  4  1  0
 36 37  2  0
 37 32  1  0
 30 32  1  0
 13 18  1  0
 34 38  1  0
  6  9  1  0
 35 39  1  0
M  END
> <activity_id>
10873363

> <pubmed_id>
22444683

> <molregno>
1338581

> <chembl_id>
CHEMBL2023205

> <canonical_smiles>
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1

> <full_mwt>
542.62

> <full_molformula>
C30H34F4N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   -1.4976  -15.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160  -16.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621  -15.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406  -14.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645  -14.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924  -16.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947  -17.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664  -17.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000  -17.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840  -14.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801  -13.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021  -12.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279  -12.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5055  -14.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303  -14.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058  -14.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518  -11.9193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947  -14.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450  -13.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5318  -14.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3365  -12.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3363  -11.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104  -11.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994  -11.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7478  -10.4873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0956  -10.4903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 16 20  2  0
 19 21  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  2  6  1  0
 19 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 23 26  1  0
 15 10  1  0
  5 10  1  1
  2  3  1  0
 31 32  2  0
  4 16  1  6
 32 33  1  0
  6  8  1  0
 33 34  2  0
 15 17  1  0
 34 35  1  0
  3  4  1  0
 35 36  2  0
 36 31  1  0
 30 31  1  0
 13 18  1  0
  6  9  1  0
 33 37  1  0
 16 19  1  0
 34 38  1  0
M  END
> <activity_id>
10873364

> <pubmed_id>
22444683

> <molregno>
1338586

> <chembl_id>
CHEMBL2023210

> <canonical_smiles>
CC(C)(C)N1C[C@@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1

> <full_mwt>
545.05

> <full_molformula>
C29H32ClF3N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.9732   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548   -2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3087   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063   -1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -3.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4044   -3.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409   -0.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4405   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -1.5312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190    1.3265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655   -0.7592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258   -0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8071    2.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0452    1.3309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7452    1.3176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 16 19  1  0
  4  5  1  0
 16 20  2  0
 19 21  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  2  6  1  0
 19 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 23 26  1  0
 15 10  1  0
 28 31  1  0
  5 10  1  1
  2  3  1  0
 32 33  2  0
  4 16  1  6
 33 34  1  0
  6  8  1  0
 34 35  2  0
 15 17  1  0
 35 36  1  0
  3  4  1  0
 36 37  2  0
 37 32  1  0
 30 32  1  0
 13 18  1  0
 33 38  1  0
  6  9  1  0
 36 39  1  0
M  END
> <activity_id>
10886291

> <pubmed_id>
22444685

> <molregno>
1338578

> <chembl_id>
CHEMBL2023202

> <canonical_smiles>
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1

> <full_mwt>
575.53

> <full_molformula>
C30H34Cl2F2N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 41  0  0  1  0  0  0  0  0999 V2000
    4.6874   -4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3041    2.6623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 13 11  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  1
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
  4 28  1  0
 28 29  1  0
 29  2  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 30  1  0
M  END
> <activity_id>
10886292

> <pubmed_id>
22444685

> <molregno>
1343657

> <chembl_id>
CHEMBL2031591

> <canonical_smiles>
Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1

> <full_mwt>
531.02

> <full_molformula>
C28H30ClF3N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    7.6815  -16.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201  -15.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956  -15.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726  -14.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735  -14.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521  -13.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262  -13.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244  -14.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7421  -18.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  6
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
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 11 12  1  0
  9 13  1  0
  4 14  1  1
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 17 18  1  0
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 28 29  1  0
 29 30  2  0
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 31 32  2  0
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 33 38  1  0
M  END
> <activity_id>
10886293

> <pubmed_id>
22444685

> <molregno>
1343661

> <chembl_id>
CHEMBL2031595

> <canonical_smiles>
CN(C)[C@]1(C)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1

> <full_mwt>
545.05

> <full_molformula>
C29H32ClF3N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    1.9594  -19.4706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  6
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  9 13  1  0
  4 14  1  1
 14 15  1  0
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 15 17  1  0
 15 21  1  0
 17 18  1  0
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 31 32  2  0
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 30 35  1  0
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M  END
> <activity_id>
10886294

> <pubmed_id>
22444685

> <molregno>
1343663

> <chembl_id>
CHEMBL2031597

> <canonical_smiles>
C[C@@]1(N)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1

> <full_mwt>
517.0

> <full_molformula>
C27H28ClF3N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.7771  -14.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6063  -14.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0
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  7  8  1  0
  2  1  2  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10 12  1  0
  8  9  2  0
  2  5  1  0
 18 19  2  0
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 19 20  1  0
 20 23  2  0
  3  2  2  0
 22 21  2  0
 21 18  1  0
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 22 23  1  0
 10 11  2  0
 11  6  1  0
 12 13  1  0
  5  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
M  END
> <activity_id>
10891853

> <pubmed_id>
22607682

> <molregno>
1342490

> <chembl_id>
CHEMBL2030436

> <canonical_smiles>
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1

> <full_mwt>
372.45

> <full_molformula>
C18H20N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   -0.2815  -26.7277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  9  5  1  0
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 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
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  5  6  2  0
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  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
  1 11  1  6
 26 27  1  0
  1 12  1  0
 26 28  1  0
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 26 29  1  0
  6  7  1  0
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 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
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  7  8  2  0
 33 34  2  0
 34 24  1  0
 15 16  1  0
 32 35  1  0
  8 10  1  0
  3 36  1  1
M  END
> <activity_id>
10895241

> <pubmed_id>
22572583

> <molregno>
1343209

> <chembl_id>
CHEMBL2031147

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](O)C2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
499.63

> <full_molformula>
C28H38FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
 23 24  1  0
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 12 13  1  0
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M  END
> <activity_id>
10895242

> <pubmed_id>
22572583

> <molregno>
1343210

> <chembl_id>
CHEMBL2031148

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
499.63

> <full_molformula>
C28H38FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0
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 10 11  1  0
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M  END
> <activity_id>
10895243

> <pubmed_id>
22572583

> <molregno>
1343211

> <chembl_id>
CHEMBL2031149

> <canonical_smiles>
COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
529.65

> <full_molformula>
C29H40FN3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 34 24  1  0
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M  END
> <activity_id>
10895244

> <pubmed_id>
22572583

> <molregno>
1343212

> <chembl_id>
CHEMBL2031150

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)CF)C[C@]1(C[C@H](O)C1)O2

> <full_mwt>
517.62

> <full_molformula>
C28H37F2N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   10.8879    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8879    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7444   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432   -1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4581   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745   -1.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1747   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4498    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    1.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046    1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010    2.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    1.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847    2.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278   -2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3130   -2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7419   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208   -3.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2962    2.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8 10  1  0
 16 17  1  0
  9  5  1  0
 16 18  1  6
  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
  1 11  1  6
 26 27  1  0
  1 12  1  0
 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
 24 30  2  0
 13 14  1  1
  3 31  1  6
M  END
> <activity_id>
10895245

> <pubmed_id>
22572583

> <molregno>
1343213

> <chembl_id>
CHEMBL2031151

> <canonical_smiles>
C=CC[C@H](NC(C)=O)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
431.58

> <full_molformula>
C24H37N3O4

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   27.5550    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1375    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5449    0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3699    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7855    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3757    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6120    1.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0266    2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8531    2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6146    3.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2633    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0938    3.0720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2647    3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5109    3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8467    0.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5045    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3181    0.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7344    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3251    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1276    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3011    0.2305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5366   -0.4924    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.7073   -0.4842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3133    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9052    2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0795    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6608    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0740    0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8983    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
10904828

> <pubmed_id>
24900374

> <molregno>
1273779

> <chembl_id>
CHEMBL1938940

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnccc21

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.4472    1.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0157    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
 11 12  2  0
 11 13  1  0
  3 11  1  0
 14 15  1  0
 15 16  2  0
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 17 18  2  0
 18 19  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 14 20  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 15 26  1  0
 13 17  1  0
  4 30  2  0
  1 31  1  0
 32 33  1  0
  8 32  1  0
M  END
> <activity_id>
10904829

> <pubmed_id>
24900374

> <molregno>
1346660

> <chembl_id>
CHEMBL2037119

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CO)cc21

> <full_mwt>
452.43

> <full_molformula>
C25H19F3N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.6834    2.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
 11 12  2  0
 11 13  1  0
  3 11  1  0
 14 15  1  0
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 15 26  1  0
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  1 31  1  0
 32 33  1  0
 33 34  1  0
  8 32  1  0
M  END
> <activity_id>
10904830

> <pubmed_id>
24900374

> <molregno>
1346665

> <chembl_id>
CHEMBL2037124

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CCO)cc21

> <full_mwt>
466.46

> <full_molformula>
C26H21F3N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.4421    1.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5775    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0026    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4473    2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  1 10  1  0
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 29 32  1  0
 18 29  1  0
 15 20  1  0
  3 14  1  0
  4 33  2  0
  1 34  1  0
M  END
> <activity_id>
10904831

> <pubmed_id>
24900374

> <molregno>
1346667

> <chembl_id>
CHEMBL2037126

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(C(=O)O)cc21

> <full_mwt>
466.42

> <full_molformula>
C25H17F3N2O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.6366    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    3.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    2.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3552    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  1  4  2  0
  1  5  1  0
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M  END
> <activity_id>
10904832

> <pubmed_id>
24900374

> <molregno>
1346669

> <chembl_id>
CHEMBL2037128

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CCC(=O)O)cc21

> <full_mwt>
494.47

> <full_molformula>
C27H21F3N2O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.0798    2.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  4  5  1  0
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 13 17  1  0
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 32 33  1  0
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M  END
> <activity_id>
10904833

> <pubmed_id>
24900374

> <molregno>
1346673

> <chembl_id>
CHEMBL2037132

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnc(CO)cc21

> <full_mwt>
453.42

> <full_molformula>
C24H18F3N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   17.5218  -21.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1891  -22.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8540  -21.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5977  -21.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0
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 26 27  1  0
 27 22  1  0
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 13 14  2  0
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 29 30  1  0
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M  END
> <activity_id>
10915250

> <pubmed_id>
22608962

> <molregno>
1346267

> <chembl_id>
CHEMBL2036730

> <canonical_smiles>
O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1

> <full_mwt>
456.45

> <full_molformula>
C23H22F2N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.9292   -9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
10937053

> <pubmed_id>
22458568

> <molregno>
1350333

> <chembl_id>
CHEMBL2046916

> <canonical_smiles>
CNc1nc2nc(-c3ccc(P(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1

> <full_mwt>
475.83

> <full_molformula>
C20H19ClN5O5P

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
10937054

> <pubmed_id>
22458568

> <molregno>
1350334

> <chembl_id>
CHEMBL2046917

> <canonical_smiles>
CNc1nc2nc(-c3ccc(CP(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1

> <full_mwt>
489.86

> <full_molformula>
C21H21ClN5O5P

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
10937055

> <pubmed_id>
22458568

> <molregno>
1350335

> <chembl_id>
CHEMBL2046918

> <canonical_smiles>
CNc1nc2nc(-c3ccc(C(F)(F)P(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1

> <full_mwt>
525.84

> <full_molformula>
C21H19ClF2N5O5P

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
10937056

> <pubmed_id>
22458568

> <molregno>
1350336

> <chembl_id>
CHEMBL2046919

> <canonical_smiles>
CCOP(=O)(OCC)c1ccc(-c2nc3nc(NC)[nH]c(=O)c3n2CCOc2ccc(Cl)cc2)cc1

> <full_mwt>
531.94

> <full_molformula>
C24H27ClN5O5P

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   12.1737  -13.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973  -12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4897  -12.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9225  -12.3134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5599  -16.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721  -17.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963  -17.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2094  -16.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922  -15.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4481  -17.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0371  -18.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4512  -18.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0
  4  5  1  0
 17 18  1  0
  3  2  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
  6  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
 12  8  1  0
 22 25  1  0
  7 13  2  0
 26 27  2  0
  8  7  1  0
 27 28  1  0
  5 14  1  0
 28 29  2  0
  7  4  1  0
 29 30  1  0
 12 15  1  0
 30 31  2  0
 31 26  1  0
 11 26  1  0
 29  2  1  0
  8  9  2  0
  2 32  1  0
 14 16  1  0
 32 33  1  0
  2  1  2  0
 33 34  1  0
M  END
> <activity_id>
10937057

> <pubmed_id>
22458568

> <molregno>
1350337

> <chembl_id>
CHEMBL2046920

> <canonical_smiles>
CCOP(=O)(O)c1ccc(-c2nc3nc(NC)[nH]c(=O)c3n2CCOc2ccc(Cl)cc2)cc1

> <full_mwt>
503.88

> <full_molformula>
C22H23ClN5O5P

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 14 15  1  0
  5  4  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  4 10  2  0
 19 22  1  0
  5  6  2  0
  2 11  1  0
 23 24  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  2  3  2  0
 26 27  1  0
 11 13  1  0
 27 28  2  0
 28 23  1  0
  8 23  1  0
  3  6  1  0
 26 29  1  0
 12 14  1  0
 29 30  1  0
  1  2  1  0
 29 31  2  0
M  END
> <activity_id>
10937058

> <pubmed_id>
22458568

> <molregno>
1350338

> <chembl_id>
CHEMBL2046921

> <canonical_smiles>
CNc1nc2nc(-c3ccc(C(=O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1

> <full_mwt>
439.86

> <full_molformula>
C21H18ClN5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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    1.9093   -6.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  1  3  2  0
 17 18  2  0
  9 10  2  0
 18 19  1  0
  5  6  1  0
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 20 21  1  0
 21 22  2  0
 22 17  1  0
  8 12  1  0
 20 23  1  0
  6  7  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
 24 25  1  0
 25  4  1  0
  4 26  1  0
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  4 27  1  0
  7  8  1  6
 13 15  1  0
  4  5  1  0
 13 16  1  0
  6  1  1  0
  7  9  1  0
 28 29  3  0
 24 28  1  0
M  END
> <activity_id>
10952929

> <pubmed_id>
22420884

> <molregno>
1354788

> <chembl_id>
CHEMBL2059021

> <canonical_smiles>
N#CC12CC(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c3ccc(Cl)cc3)(C1)C2

> <full_mwt>
449.88

> <full_molformula>
C18H19ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 11  6  2  0
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 13 14  1  0
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 13 15  2  0
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 31 27  1  0
M  END
> <activity_id>
10952930

> <pubmed_id>
22420884

> <molregno>
1354787

> <chembl_id>
CHEMBL2059020

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](c2ncon2)C1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
480.9

> <full_molformula>
C18H20ClF3N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 26 29  1  0
 18 30  1  0
 30  6  1  0
  6  1  1  0
M  END
> <activity_id>
10952931

> <pubmed_id>
22420884

> <molregno>
1354786

> <chembl_id>
CHEMBL2059019

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1(c2ncon2)CC1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
466.87

> <full_molformula>
C17H18ClF3N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   -4.9210  -26.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 10 22  1  0
 22 23  1  0
  2  1  2  0
 23 24  1  0
  1  3  2  0
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 25 26  1  0
  4  5  2  0
  5 11  1  0
 11  6  2  0
  6  7  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
M  END
> <activity_id>
10952932

> <pubmed_id>
22420884

> <molregno>
1354785

> <chembl_id>
CHEMBL2059018

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CCCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
454.86

> <full_molformula>
C16H18ClF3N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 12  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  2 11  1  0
  2 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
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 19 20  1  0
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 19 22  1  0
 11 23  1  0
  1 23  1  0
  1 24  1  0
 24 25  1  0
  3  2  2  0
  2  4  2  0
  5  6  2  0
  6 12  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
M  END
> <activity_id>
10952933

> <pubmed_id>
22420884

> <molregno>
1354784

> <chembl_id>
CHEMBL2059017

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
440.83

> <full_molformula>
C15H16ClF3N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  3  2  2  0
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  1 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12  7  2  0
 26 29  1  1
  7  8  1  0
 29 30  3  0
M  END
> <activity_id>
10952934

> <pubmed_id>
22420884

> <molregno>
1354783

> <chembl_id>
CHEMBL2059016

> <canonical_smiles>
N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1

> <full_mwt>
465.93

> <full_molformula>
C19H23ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  3  2  2  0
  2  4  2  0
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  6 12  1  0
  1 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12  7  2  0
 26 29  1  1
  7  8  1  0
 29 30  3  0
M  END
> <activity_id>
10952935

> <pubmed_id>
22420884

> <molregno>
1354783

> <chembl_id>
CHEMBL2059016

> <canonical_smiles>
N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1

> <full_mwt>
465.93

> <full_molformula>
C19H23ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   18.0593  -16.0585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3445  -14.8227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0574  -15.2276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7564  -16.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3282  -16.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198  -16.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  1  3  1  0
  5  4  2  0
  4  6  2  0
  7  8  2  0
  8 14  1  0
 14  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
  4 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 13 25  1  0
  1 25  1  0
  1 26  1  0
 26 27  3  0
M  END
> <activity_id>
10952936

> <pubmed_id>
22420884

> <molregno>
1354782

> <chembl_id>
CHEMBL2059015

> <canonical_smiles>
N#CC1(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1

> <full_mwt>
423.84

> <full_molformula>
C16H17ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
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    5.8539  -14.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408  -14.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193  -13.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958  -13.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923  -14.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166  -14.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262  -13.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458  -13.3137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2675  -15.7567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800  -14.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003  -16.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017  -16.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168  -17.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879  -17.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141  -15.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292  -16.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430  -15.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8582  -16.1664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1417  -14.9301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8542  -15.3375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553  -16.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345  -15.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354  -14.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104  -14.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107  -15.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268  -14.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429  -13.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042  -14.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  1
  6  7  1  0
 27 28  3  0
 13 14  1  0
 25 29  1  0
M  END
> <activity_id>
10952937

> <pubmed_id>
22420884

> <molregno>
1354781

> <chembl_id>
CHEMBL2059014

> <canonical_smiles>
C[C@]1(C#N)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <full_mwt>
451.9

> <full_molformula>
C18H21ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   -2.1127  -14.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259  -15.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474  -13.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708  -14.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743  -15.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500  -15.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595  -14.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792  -13.9428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992  -16.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867  -15.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664  -16.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650  -17.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499  -18.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788  -18.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526  -16.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626  -16.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764  -16.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915  -16.7955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750  -15.5592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875  -15.9667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114  -16.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322  -16.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313  -15.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563  -15.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560  -16.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398  -14.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238  -14.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625  -14.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  6
  6  7  1  0
 27 28  3  0
 13 14  1  0
 25 29  1  0
M  END
> <activity_id>
10952938

> <pubmed_id>
22420884

> <molregno>
1354780

> <chembl_id>
CHEMBL2059013

> <canonical_smiles>
C[C@]1(C#N)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <full_mwt>
451.9

> <full_molformula>
C18H21ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   14.7033  -10.2873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2914   -9.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783  -10.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1568   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4333   -9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1298  -10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8541   -9.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8637   -9.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5833   -8.6762    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.7050  -11.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4175   -9.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4378  -11.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4392  -12.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1543  -12.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7254  -12.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1516  -11.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8667  -11.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5805  -11.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2957  -11.5289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5792  -10.2926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2917  -10.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9928  -11.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2720  -11.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2729  -10.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4479  -10.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4482  -11.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8643   -9.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2804   -9.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  6
  6  7  1  0
 27 28  3  0
M  END
> <activity_id>
10952939

> <pubmed_id>
22420884

> <molregno>
1354779

> <chembl_id>
CHEMBL2059012

> <canonical_smiles>
N#C[C@H]1C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <full_mwt>
437.87

> <full_molformula>
C17H19ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    6.2873   -9.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741  -10.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1526   -8.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -8.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257  -10.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500   -9.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5792   -8.4845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.4336  -11.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2915  -11.3372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4440  -10.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -9.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -8.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  1
  6  7  1  0
 27 28  3  0
M  END
> <activity_id>
10952940

> <pubmed_id>
22420884

> <molregno>
1354778

> <chembl_id>
CHEMBL2059011

> <canonical_smiles>
N#C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <full_mwt>
437.87

> <full_molformula>
C17H19ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   -1.5169   -9.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300  -10.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -8.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -8.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215  -10.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -8.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -8.5137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033  -10.9567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0830  -12.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0584  -11.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4833  -10.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155  -11.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323  -10.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500  -10.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586  -10.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691  -11.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808  -11.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
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  1  3  2  0
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 23 25  1  0
 11  6  2  0
 10 12  1  0
 12 13  1  0
 26 27  3  0
 25 26  1  6
M  END
> <activity_id>
10952941

> <pubmed_id>
22420884

> <molregno>
1355595

> <chembl_id>
CHEMBL2059820

> <canonical_smiles>
N#C[C@@H]1C[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
423.84

> <full_molformula>
C16H17ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   14.2075   -4.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7789   -5.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0684   -5.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567   -5.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
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  1  3  2  0
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 25 24  1  0
 23 25  1  0
 11  6  2  0
 10 12  1  0
 12 13  1  0
 26 27  3  0
 25 26  1  1
M  END
> <activity_id>
10952942

> <pubmed_id>
22420884

> <molregno>
1355594

> <chembl_id>
CHEMBL2059819

> <canonical_smiles>
N#C[C@H]1C[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
423.84

> <full_molformula>
C16H17ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
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    5.3084   -7.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0686   -2.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 10 14  1  0
  2  1  2  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
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 18 19  1  0
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  1 10  1  0
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  1  3  2  0
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 11  6  2  0
 13 24  1  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 12 13  1  0
 26 27  3  0
M  END
> <activity_id>
10952943

> <pubmed_id>
22420884

> <molregno>
1355593

> <chembl_id>
CHEMBL2059818

> <canonical_smiles>
N#CCCCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
425.86

> <full_molformula>
C16H19ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.9908   -6.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8257   -4.4213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4583   -3.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -3.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -2.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
  6  7  1  0
 10 14  1  0
  2  1  2  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
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 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
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 11  6  2  0
 13 24  1  0
 10 12  1  0
 24 25  1  0
 25 26  3  0
M  END
> <activity_id>
10952944

> <pubmed_id>
22420884

> <molregno>
1355592

> <chembl_id>
CHEMBL2059817

> <canonical_smiles>
N#CCCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
411.83

> <full_molformula>
C15H17ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
   13.6758    0.3561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8409    2.0454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0
  6  7  1  0
 10 14  1  0
  2  1  2  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
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 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
  1  3  2  0
 20 22  1  0
  1 11  1  0
 20 23  1  0
 11  6  2  0
 13 24  1  0
 10 12  1  0
 24 25  3  0
M  END
> <activity_id>
10952945

> <pubmed_id>
22420884

> <molregno>
1355591

> <chembl_id>
CHEMBL2059816

> <canonical_smiles>
N#CCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
397.81

> <full_molformula>
C14H15ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
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 29 30  3  0
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M  END
> <activity_id>
10952946

> <pubmed_id>
22420884

> <molregno>
1355590

> <chembl_id>
CHEMBL2059815

> <canonical_smiles>
N#Cc1ccc(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1

> <full_mwt>
477.87

> <full_molformula>
C19H16ClF4N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 11  6  2  0
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 27 28  2  0
 28 13  1  0
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 29 30  3  0
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M  END
> <activity_id>
10952947

> <pubmed_id>
22420884

> <molregno>
1355589

> <chembl_id>
CHEMBL2059814

> <canonical_smiles>
N#Cc1ccc(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1

> <full_mwt>
459.88

> <full_molformula>
C19H17ClF3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
10952948

> <pubmed_id>
22420884

> <molregno>
1355588

> <chembl_id>
CHEMBL2059813

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(c3ncon3)(C1)C2)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
492.91

> <full_molformula>
C19H20ClF3N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
10952949

> <pubmed_id>
22420884

> <molregno>
619010

> <chembl_id>
CHEMBL1090771

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1

> <full_mwt>
520.89

> <full_molformula>
C20H17ClF4N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 28 29  2  0
 29 24  1  0
 23 24  1  0
  2  7  2  0
 14 30  1  0
  9 31  1  0
 13 15  1  6
  1  3  1  0
  3 16  1  1
  2  8  1  0
 16 17  2  0
  9 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
10970433

> <pubmed_id>
22413863

> <molregno>
1357271

> <chembl_id>
CHEMBL2063869

> <canonical_smiles>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1

> <full_mwt>
498.65

> <full_molformula>
C25H34N6O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   -4.6556  -24.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751  -23.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599  -24.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  2  0
 15 16  1  0
 16 17  2  0
  7  9  1  0
 17 18  1  0
  9 10  2  0
 18 19  2  0
 19 14  1  0
 11 14  1  0
  4  5  1  0
 17 20  1  0
  2  3  1  0
 20 21  1  0
  5  6  1  0
  1 22  1  0
  1  2  1  0
 22 23  1  0
 10 11  1  0
  1 24  1  0
 11 12  2  0
 23 25  1  0
 12 13  1  0
 24 26  1  0
 13  9  1  0
 25 27  1  0
 26 27  1  0
  6  7  1  0
 27 28  1  0
  3  4  1  0
 28 29  2  0
 14 15  2  0
 28 30  1  0
M  END
> <activity_id>
11014576

> <pubmed_id>
22468936

> <molregno>
1364236

> <chembl_id>
CHEMBL2086582

> <canonical_smiles>
COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1

> <full_mwt>
413.52

> <full_molformula>
C22H31N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   17.0326  -18.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2741  -17.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7050  -15.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178  -14.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 18 19  1  0
  4  7  1  0
 16 17  2  0
  7  8  1  0
  1  2  1  0
 15 16  1  0
 17 18  1  0
 19 15  2  0
  1 15  1  0
 23 24  1  0
  8  9  2  0
  1  6  1  0
 21 22  2  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
 20 21  1  0
 22 23  1  0
 24 20  2  0
 17 20  1  0
  3  4  1  0
 10 25  1  0
 11 12  1  0
 23 26  1  0
  4  5  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
 13  8  1  0
 27 29  2  0
  5  6  1  0
M  END
> <activity_id>
12045773

> <pubmed_id>
21661758

> <molregno>
1273709

> <chembl_id>
CHEMBL1938870

> <canonical_smiles>
O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1

> <full_mwt>
467.26

> <full_molformula>
C17H16BrFN6O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   13.2370    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0339    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4498    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  2  0
  4  1  1  0
 13 17  1  0
 18 16  1  0
 16  1  1  0
  1 17  1  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
M  END
> <activity_id>
12050450

> <pubmed_id>
24900403

> <molregno>
1421814

> <chembl_id>
CHEMBL2151149

> <canonical_smiles>
CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC1(CCC1)O2

> <full_mwt>
422.57

> <full_molformula>
C26H34N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.5604   -8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -8.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -8.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 16  1  0
 16  1  1  0
  1 17  1  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
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 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
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 31 33  1  0
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M  END
> <activity_id>
12050451

> <pubmed_id>
24900403

> <molregno>
1421816

> <chembl_id>
CHEMBL2151151

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
465.64

> <full_molformula>
C28H39N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0
  9  5  1  0
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  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
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  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
 11  1  1  0
 26 27  1  0
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 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
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 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
 14 15  1  0
 32 33  1  0
  7  8  2  0
 33 34  2  0
 34 24  1  0
 15 16  1  0
 32 35  1  0
M  END
> <activity_id>
12050452

> <pubmed_id>
24900403

> <molregno>
1343057

> <chembl_id>
CHEMBL2030997

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
483.63

> <full_molformula>
C28H38FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    2.0295    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0
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 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
 11  1  1  0
 26 27  1  0
  1 12  1  0
 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
 24 30  2  0
 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
 14 15  1  0
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 33 34  2  0
 34 24  1  0
 15 16  1  0
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M  END
> <activity_id>
12050453

> <pubmed_id>
24900403

> <molregno>
1343056

> <chembl_id>
CHEMBL2030996

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
483.63

> <full_molformula>
C28H38FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 18 19  2  0
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 22 23  2  0
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 11 12  1  0
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 15 25  2  0
 13 12  1  1
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 29 15  1  0
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 31 32  1  0
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 31 33  1  0
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M  END
> <activity_id>
12050454

> <pubmed_id>
24900403

> <molregno>
1421817

> <chembl_id>
CHEMBL2151152

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccccc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
483.63

> <full_molformula>
C28H38FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.8319  -19.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6281  -19.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0
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 15 25  2  0
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 28 29  2  0
 29 15  1  0
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 31 32  1  0
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 31 33  1  0
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M  END
> <activity_id>
12050455

> <pubmed_id>
24900403

> <molregno>
1421818

> <chembl_id>
CHEMBL2151153

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
500.08

> <full_molformula>
C28H38ClN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   15.6497    0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3617    0.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6430    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2085    2.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4959    1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7796    2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7760    2.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3470    2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597    3.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0706    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3579    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5034   -0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5028   -1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7880   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2169   -1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4958   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9315    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6626   -1.5494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154    0.9203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  9  5  1  0
 16 18  1  6
  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
 11  1  1  0
 26 27  1  0
  1 12  1  0
 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
 24 30  2  0
 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
 14 15  1  0
 32 33  1  0
  7  8  2  0
 33 34  2  0
 34 24  1  0
 15 16  1  0
 33 35  1  0
  8 10  1  0
 31 36  1  0
M  END
> <activity_id>
12050456

> <pubmed_id>
24900403

> <molregno>
1343058

> <chembl_id>
CHEMBL2030998

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
501.62

> <full_molformula>
C28H37F2N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
   11.1816    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1904    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586    2.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    1.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882    2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7587   -1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7736   -2.9997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -2.9900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -3.4058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 28 35  1  0
 16  1  1  0
 35 36  1  0
  1 17  1  0
 35 37  1  0
  7  9  1  0
 35 38  1  0
M  END
> <activity_id>
12050457

> <pubmed_id>
24900403

> <molregno>
1421901

> <chembl_id>
CHEMBL2151235

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
533.64

> <full_molformula>
C29H38F3N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.9651   -9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -9.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -8.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -8.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -7.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -8.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -7.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -9.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -8.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5361   -9.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208  -10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343  -10.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8869  -12.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7317  -12.5424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715  -11.7229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 28 35  1  0
 16  1  1  0
 27 36  1  0
M  END
> <activity_id>
12050458

> <pubmed_id>
24900403

> <molregno>
1421903

> <chembl_id>
CHEMBL2151237

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
501.62

> <full_molformula>
C28H37F2N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   11.8069   -9.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031   -9.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8156   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195   -8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839   -7.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001   -8.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028   -8.9229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135   -7.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5189   -9.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6620   -8.9135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781   -9.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216  -10.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8041  -10.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0867   -8.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0881  -10.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3798  -10.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 27 35  1  0
 16  1  1  0
 28 36  1  0
M  END
> <activity_id>
12050459

> <pubmed_id>
24900403

> <molregno>
1421904

> <chembl_id>
CHEMBL2151238

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)c(C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
497.66

> <full_molformula>
C29H40FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   21.8404   -9.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6365   -9.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8490   -8.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0529   -8.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1186   -7.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8346   -8.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8373   -8.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5479   -7.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5534   -9.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2666   -8.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9826   -9.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6959   -8.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4119   -9.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5561  -10.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8428  -10.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8376  -10.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1204   -8.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1219  -10.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4137  -10.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7052  -10.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4167  -11.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1294  -10.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4189  -11.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1399  -11.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8498  -11.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9892  -11.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9893  -12.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2747  -13.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040  -13.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9841  -13.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7061  -11.8732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1455  -12.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4337  -13.1101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8630  -13.1003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375  -13.5160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 27 35  1  0
 16  1  1  0
 28 36  1  0
  1 17  1  0
 36 37  1  0
  7  9  1  0
 36 38  1  0
 36 39  1  0
M  END
> <activity_id>
12050460

> <pubmed_id>
24900403

> <molregno>
1421905

> <chembl_id>
CHEMBL2151239

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)c(C(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
551.63

> <full_molformula>
C29H37F4N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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    3.0449  -19.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575  -18.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611  -18.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751  -17.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0454  -17.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399  -19.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1034  -18.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1546  -23.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780  -22.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779  -23.2469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 27 35  1  0
 16  1  1  0
 28 36  1  0
  1 17  1  0
 36 37  1  0
  7  9  1  0
 37 38  1  0
 37 39  1  0
 18 19  2  0
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M  END
> <activity_id>
12050461

> <pubmed_id>
24900403

> <molregno>
1421906

> <chembl_id>
CHEMBL2151240

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)c(OC(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
567.62

> <full_molformula>
C29H37F4N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   22.6744  -20.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8870  -19.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0909  -19.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1552  -18.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5849  -18.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5903  -20.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4702  -24.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
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 31 32  1  0
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 31 34  1  0
 18 16  1  0
 27 35  1  0
 16  1  1  0
 28 36  1  0
  1 17  1  0
 36 37  1  0
M  END
> <activity_id>
12050462

> <pubmed_id>
24900403

> <molregno>
1421908

> <chembl_id>
CHEMBL2151242

> <canonical_smiles>
COc1cc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F

> <full_mwt>
513.65

> <full_molformula>
C29H40FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   -3.6187   -2.6697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 27 35  1  0
 16  1  1  0
 28 36  1  0
M  END
> <activity_id>
12050463

> <pubmed_id>
24900403

> <molregno>
1421909

> <chembl_id>
CHEMBL2151243

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
497.66

> <full_molformula>
C29H40FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   12.2988    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0950    0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5114    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    0.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054    2.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0108    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7243    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4404    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6028   -2.8323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
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 18 16  1  0
 28 35  1  0
 16  1  1  0
 27 36  1  0
  1 17  1  0
 36 37  1  0
M  END
> <activity_id>
12050464

> <pubmed_id>
24900403

> <molregno>
1421910

> <chembl_id>
CHEMBL2151244

> <canonical_smiles>
COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F

> <full_mwt>
513.65

> <full_molformula>
C29H40FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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   18.0642    2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
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 18 16  1  0
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 16  1  1  0
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 36 38  1  0
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M  END
> <activity_id>
12050465

> <pubmed_id>
24900403

> <molregno>
1421982

> <chembl_id>
CHEMBL2151316

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(C(F)(F)F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
551.63

> <full_molformula>
C29H37F4N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 31  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
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 23 24  1  0
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 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 20  1  0
M  END
> <activity_id>
12052156

> <pubmed_id>
22691057

> <molregno>
1423876

> <chembl_id>
CHEMBL2153191

> <canonical_smiles>
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1

> <full_mwt>
419.59

> <full_molformula>
C22H33N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12062871

> <pubmed_id>
21531054

> <molregno>
448830

> <chembl_id>
CHEMBL512898

> <canonical_smiles>
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C)CC4)cc3)c2c1

> <full_mwt>
432.96

> <full_molformula>
C25H25ClN4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12062872

> <pubmed_id>
21531054

> <molregno>
2355

> <chembl_id>
CHEMBL7568

> <canonical_smiles>
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12

> <full_mwt>
399.97

> <full_molformula>
C23H30ClN3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 18  9  1  0
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M  END
> <activity_id>
12063228

> <pubmed_id>
22591402

> <molregno>
1422976

> <chembl_id>
CHEMBL2152300

> <canonical_smiles>
N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1

> <full_mwt>
308.35

> <full_molformula>
C16H16N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12063229

> <pubmed_id>
22591402

> <molregno>
1422981

> <chembl_id>
CHEMBL2152305

> <canonical_smiles>
c1ccc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1

> <full_mwt>
331.42

> <full_molformula>
C20H21N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12063230

> <pubmed_id>
22591402

> <molregno>
1423075

> <chembl_id>
CHEMBL2152398

> <canonical_smiles>
CS(=O)(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1

> <full_mwt>
319.39

> <full_molformula>
C14H17N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12063231

> <pubmed_id>
22591402

> <molregno>
1423078

> <chembl_id>
CHEMBL2152401

> <canonical_smiles>
N#CCCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1

> <full_mwt>
294.36

> <full_molformula>
C16H18N6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 12  8  1  0
 13 14  1  0
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 13  6  2  0
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M  END
> <activity_id>
12063232

> <pubmed_id>
22591402

> <molregno>
1423086

> <chembl_id>
CHEMBL2152409

> <canonical_smiles>
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1

> <full_mwt>
333.42

> <full_molformula>
C15H19N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12063233

> <pubmed_id>
22591402

> <molregno>
1423091

> <chembl_id>
CHEMBL2152414

> <canonical_smiles>
N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1

> <full_mwt>
255.32

> <full_molformula>
C14H17N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12063234

> <pubmed_id>
22591402

> <molregno>
1423097

> <chembl_id>
CHEMBL2152420

> <canonical_smiles>
N#CCCN[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1

> <full_mwt>
308.39

> <full_molformula>
C17H20N6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12063235

> <pubmed_id>
22591402

> <molregno>
1422972

> <chembl_id>
CHEMBL2152296

> <canonical_smiles>
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1

> <full_mwt>
341.42

> <full_molformula>
C18H23N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068169

> <pubmed_id>
22698084

> <molregno>
1425759

> <chembl_id>
CHEMBL2159215

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)C1

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12068170

> <pubmed_id>
22698084

> <molregno>
1425758

> <chembl_id>
CHEMBL2159214

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](O)C1

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068171

> <pubmed_id>
22698084

> <molregno>
1425757

> <chembl_id>
CHEMBL2159213

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCC[C@H]1O

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068172

> <pubmed_id>
22698084

> <molregno>
1425755

> <chembl_id>
CHEMBL2159211

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCC[C@@H](O)C1

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068173

> <pubmed_id>
22698084

> <molregno>
1425754

> <chembl_id>
CHEMBL2159210

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068174

> <pubmed_id>
22698084

> <molregno>
1425756

> <chembl_id>
CHEMBL2159212

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)CC1

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068175

> <pubmed_id>
22698084

> <molregno>
1425753

> <chembl_id>
CHEMBL2159209

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](O)CC1

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068176

> <pubmed_id>
22698084

> <molregno>
1425752

> <chembl_id>
CHEMBL2159208

> <canonical_smiles>
COC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1

> <full_mwt>
327.39

> <full_molformula>
C17H21N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  2  1  0
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M  END
> <activity_id>
12068177

> <pubmed_id>
22698084

> <molregno>
1425751

> <chembl_id>
CHEMBL2159207

> <canonical_smiles>
CC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1

> <full_mwt>
311.39

> <full_molformula>
C17H21N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068178

> <pubmed_id>
22698084

> <molregno>
1425750

> <chembl_id>
CHEMBL2159206

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NS(C)(=O)=O)CC1

> <full_mwt>
347.44

> <full_molformula>
C16H21N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068179

> <pubmed_id>
22698084

> <molregno>
1425749

> <chembl_id>
CHEMBL2159205

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCCC#N)CC1

> <full_mwt>
322.42

> <full_molformula>
C18H22N6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068180

> <pubmed_id>
22698084

> <molregno>
1425748

> <chembl_id>
CHEMBL2159204

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1(F)F

> <full_mwt>
291.3

> <full_molformula>
C14H15F2N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068182

> <pubmed_id>
22698084

> <molregno>
1425746

> <chembl_id>
CHEMBL2159202

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@H]1F

> <full_mwt>
273.31

> <full_molformula>
C14H16FN5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068183

> <pubmed_id>
22698084

> <molregno>
1425745

> <chembl_id>
CHEMBL2159201

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCNC1

> <full_mwt>
255.32

> <full_molformula>
C14H17N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068184

> <pubmed_id>
22698084

> <molregno>
1425744

> <chembl_id>
CHEMBL2159200

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

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M  END
> <activity_id>
12068185

> <pubmed_id>
22698084

> <molregno>
1425743

> <chembl_id>
CHEMBL2159199

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCOCC1

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068186

> <pubmed_id>
22698084

> <molregno>
1425742

> <chembl_id>
CHEMBL2159198

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <full_mwt>
254.34

> <full_molformula>
C15H18N4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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> <activity_id>
12068187

> <pubmed_id>
22698084

> <molregno>
1425686

> <chembl_id>
CHEMBL2159143

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1

> <full_mwt>
308.39

> <full_molformula>
C17H20N6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068188

> <pubmed_id>
22698084

> <molregno>
1425685

> <chembl_id>
CHEMBL2159142

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1

> <full_mwt>
345.45

> <full_molformula>
C21H23N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068189

> <pubmed_id>
22698084

> <molregno>
1425684

> <chembl_id>
CHEMBL2159141

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1

> <full_mwt>
255.32

> <full_molformula>
C14H17N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 13 14  2  0
  3  5  1  0
 14 15  1  0
  4  6  1  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
 15 17  1  0
  7  8  1  0
 17 18  1  0
  3  7  1  0
 17 19  2  0
  1 18  1  1
  2  9  1  0
  8 20  1  6
 21 22  1  0
  6 10  1  0
 10  8  1  0
  8  9  1  0
  1  2  1  0
 11 12  2  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 21  1  0
  1  3  1  0
 14 27  1  0
 28 27  1  0
 29 28  1  0
 27 29  1  0
 12 13  1  0
  2  4  1  0
M  END
> <activity_id>
12073250

> <pubmed_id>
23013933

> <molregno>
1425022

> <chembl_id>
CHEMBL2158485

> <canonical_smiles>
O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CC1

> <full_mwt>
398.51

> <full_molformula>
C22H30N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   24.7116  -29.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9959  -28.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <activity_id>
12082388

> <pubmed_id>
22196621

> <molregno>
1429055

> <chembl_id>
CHEMBL2165616

> <canonical_smiles>
Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)cn1

> <full_mwt>
432.44

> <full_molformula>
C22H20N6O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   11.0580  -26.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3406  -28.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6249  -27.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <activity_id>
12082389

> <pubmed_id>
22196621

> <molregno>
1429054

> <chembl_id>
CHEMBL2165615

> <canonical_smiles>
Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1

> <full_mwt>
432.44

> <full_molformula>
C22H20N6O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.6118  -22.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2855  -22.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0430  -21.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4187  -19.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 11 18  2  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 26 28  2  0
 23 26  1  0
M  END
> <activity_id>
12082390

> <pubmed_id>
22196621

> <molregno>
1429057

> <chembl_id>
CHEMBL2165618

> <canonical_smiles>
O=C(O)c1cnc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)cn1

> <full_mwt>
397.36

> <full_molformula>
C17H18F3N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   19.1366  -16.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0216  -16.9738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1775  -14.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 13  1  0
 11 18  2  0
 11 19  1  0
 19 20  1  0
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 23 24  1  0
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 25 20  1  0
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 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 28 31  2  0
M  END
> <activity_id>
12082392

> <pubmed_id>
22196621

> <molregno>
1429066

> <chembl_id>
CHEMBL2165627

> <canonical_smiles>
O=C(O)C(=O)Nc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1

> <full_mwt>
439.39

> <full_molformula>
C19H20F3N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.1611   -6.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511   -9.2585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9297   -7.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0991   -8.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3319   -5.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
 17 11  1  0
 29 27  1  0
  5 21  1  0
  3 22  2  0
  1 12  2  0
 26 14  2  0
 10 23  2  0
 27 17  1  1
 11 20  1  0
  9 29  1  0
 30 25  1  0
  4  2  1  0
  4  7  1  0
 13 30  1  0
 20 13  1  0
 24  3  1  0
 23 26  1  0
 25 11  1  0
 12  3  1  0
  4 28  1  0
 18  6  2  0
 23  1  1  0
 14 15  1  0
  8 19  2  0
  8 24  1  0
 21 26  1  0
 16  9  2  0
 27  8  1  0
 22 10  1  0
 29 18  1  0
  6 16  1  0
 15  5  2  0
M  END
> <activity_id>
12082393

> <pubmed_id>
22196621

> <molregno>
1429065

> <chembl_id>
CHEMBL2165626

> <canonical_smiles>
O=C(Nc1ccc(-c2nnn[nH]2)cn1)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1

> <full_mwt>
420.4

> <full_molformula>
C18H19F3N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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  2  1  2  0
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  6  7  1  0
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  8  9  1  0
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  9 11  1  0
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  6 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 14 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26  2  1  0
  2 29  1  0
M  END
> <activity_id>
12082394

> <pubmed_id>
22196621

> <molregno>
1429064

> <chembl_id>
CHEMBL2165625

> <canonical_smiles>
O=C(Nc1ccc(P(=O)(O)O)cn1)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1

> <full_mwt>
432.34

> <full_molformula>
C17H20F3N4O4P

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
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 13 14  1  0
 13 15  1  1
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 16 17  1  0
 17 18  1  0
 18 19  1  0
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 20 16  1  0
 14 21  2  0
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 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26  2  1  0
  2 29  1  0
M  END
> <activity_id>
12082395

> <pubmed_id>
22196621

> <molregno>
1429063

> <chembl_id>
CHEMBL2165624

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)O)cn1)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1

> <full_mwt>
432.42

> <full_molformula>
C17H19F3N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   16.1038   -8.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8702   -7.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
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 13 14  1  0
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 21 22  1  0
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 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <activity_id>
12082396

> <pubmed_id>
22196621

> <molregno>
1429062

> <chembl_id>
CHEMBL2165623

> <canonical_smiles>
O=C(O)Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1

> <full_mwt>
410.4

> <full_molformula>
C19H21F3N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   17.7727   -4.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9448   -4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4945   -0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 11 18  2  0
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 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 26 28  2  0
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M  END
> <activity_id>
12082398

> <pubmed_id>
22196621

> <molregno>
1429060

> <chembl_id>
CHEMBL2165621

> <canonical_smiles>
O=C(O)c1cccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)n1

> <full_mwt>
396.37

> <full_molformula>
C18H19F3N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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  4  5  2  0
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  5  6  1  0
  6  7  1  0
  6  8  1  0
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 26 28  2  0
M  END
> <activity_id>
12082399

> <pubmed_id>
22196621

> <molregno>
1429059

> <chembl_id>
CHEMBL2165620

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1

> <full_mwt>
396.37

> <full_molformula>
C18H19F3N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
  4  5  2  0
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  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
M  END
> <activity_id>
12082400

> <pubmed_id>
22196621

> <molregno>
1429058

> <chembl_id>
CHEMBL2165619

> <canonical_smiles>
Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1

> <full_mwt>
366.39

> <full_molformula>
C18H21F3N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  4  1  0
 25  5  1  0
  5  6  2  0
  6  7  1  0
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  8 26  1  0
 10 11  2  0
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 11 13  1  0
 12  9  1  0
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M  END
> <activity_id>
12105502

> <pubmed_id>
22877085

> <molregno>
1431441

> <chembl_id>
CHEMBL2171942

> <canonical_smiles>
CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(C4CCOCC4)C3)n(C)c2n1

> <full_mwt>
516.65

> <full_molformula>
C28H36N8O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 10 12  2  0
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M  END
> <activity_id>
12115765

> <pubmed_id>
22506484

> <molregno>
1430795

> <chembl_id>
CHEMBL2171303

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cncc(F)c1)CC1(CCC1)O2

> <full_mwt>
564.68

> <full_molformula>
C32H38F2N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    3.5494   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -3.5343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  6
  7 14  1  6
 15  9  1  1
 15 26  1  0
 15 17  1  0
 25 16  1  0
 16  1  1  0
  1 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
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 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 11 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 11  1  0
M  END
> <activity_id>
12115766

> <pubmed_id>
22506484

> <molregno>
1430796

> <chembl_id>
CHEMBL2171304

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1)CC1(CCC1)O2

> <full_mwt>
546.69

> <full_molformula>
C32H39FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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   15.7218  -24.5191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  6
  7 14  1  6
 15  9  1  1
 15 26  1  0
 15 17  1  0
 25 16  1  0
 16  1  1  0
  1 17  1  0
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M  END
> <activity_id>
12115767

> <pubmed_id>
22506484

> <molregno>
1430797

> <chembl_id>
CHEMBL2171305

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1F)CC1(CCC1)O2

> <full_mwt>
564.68

> <full_molformula>
C32H38F2N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    3.7447  -23.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  6
  7 14  1  6
 15  9  1  1
 15 26  1  0
 15 17  1  0
 25 16  1  0
 16  1  1  0
  1 17  1  0
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 31 32  1  0
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M  END
> <activity_id>
12115768

> <pubmed_id>
22506484

> <molregno>
1430798

> <chembl_id>
CHEMBL2171306

> <canonical_smiles>
CO[C@H](C)C(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
527.68

> <full_molformula>
C30H42FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   15.7816  -11.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  6
  7 14  1  6
 15  9  1  1
 15 26  1  0
 15 17  1  0
 25 16  1  0
 16  1  1  0
  1 17  1  0
 13 18  1  0
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 25 26  2  0
 26 27  1  0
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 28 29  1  0
 29 30  2  0
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 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 11 36  1  0
 36 37  1  0
M  END
> <activity_id>
12115769

> <pubmed_id>
22506484

> <molregno>
1430799

> <chembl_id>
CHEMBL2171307

> <canonical_smiles>
COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
513.65

> <full_molformula>
C29H40FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0
  9  5  1  0
 16 18  1  6
  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
 11  1  1  0
 26 27  1  0
  1 12  1  0
 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
 24 30  2  0
 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
 14 15  1  0
 32 33  1  0
  7  8  2  0
 33 34  2  0
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 15 16  1  0
 32 35  1  0
M  END
> <activity_id>
12115770

> <pubmed_id>
22506484

> <molregno>
1343057

> <chembl_id>
CHEMBL2030997

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
483.63

> <full_molformula>
C28H38FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
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 12 13  1  0
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 13 14  1  0
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 16 17  1  0
  4 18  1  0
 18 19  1  0
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 28 29  1  0
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 21 31  1  0
M  END
> <activity_id>
12133648

> <pubmed_id>
22974325

> <molregno>
1440396

> <chembl_id>
CHEMBL2179590

> <canonical_smiles>
CC(C)(O)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12

> <full_mwt>
434.53

> <full_molformula>
C23H34N2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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 23 24  1  0
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 26 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
12133652

> <pubmed_id>
22974325

> <molregno>
1440387

> <chembl_id>
CHEMBL2179581

> <canonical_smiles>
OC1(CN2CCC(COc3noc4cccc(OC5CCOCC5)c34)CC2)CCOCC1

> <full_mwt>
446.54

> <full_molformula>
C24H34N2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -1.4508   -2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0
 11 12  1  0
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  2  3  1  0
  1  2  2  0
  3  4  2  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  4  6  1  0
 25 31  1  0
M  END
> <activity_id>
12133653

> <pubmed_id>
22974325

> <molregno>
1423605

> <chembl_id>
CHEMBL2152922

> <canonical_smiles>
OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1

> <full_mwt>
432.52

> <full_molformula>
C23H32N2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12133664

> <pubmed_id>
22974325

> <molregno>
1440389

> <chembl_id>
CHEMBL2179583

> <canonical_smiles>
CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21

> <full_mwt>
448.54

> <full_molformula>
C23H33FN4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12133670

> <pubmed_id>
22974325

> <molregno>
1440386

> <chembl_id>
CHEMBL2179580

> <canonical_smiles>
O[C@@H]1CC[C@@H](Oc2cccc3onc(OCC4CCN(CC5(O)CCOCC5)CC4)c23)C1

> <full_mwt>
446.54

> <full_molformula>
C24H34N2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12133689

> <pubmed_id>
22974325

> <molregno>
1440395

> <chembl_id>
CHEMBL2179589

> <canonical_smiles>
CC(C)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12

> <full_mwt>
418.53

> <full_molformula>
C23H34N2O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12133692

> <pubmed_id>
22974325

> <molregno>
1440391

> <chembl_id>
CHEMBL2179585

> <canonical_smiles>
CCCCN1CCC(COc2noc3cccc(OC4CCCC4)c23)CC1

> <full_mwt>
372.51

> <full_molformula>
C22H32N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    2.9211   -5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
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M  END
> <activity_id>
12133696

> <pubmed_id>
22974325

> <molregno>
1440390

> <chembl_id>
CHEMBL2179584

> <canonical_smiles>
CCCCN1CCC(COc2noc3cccc(OC4CCC4)c23)CC1

> <full_mwt>
358.48

> <full_molformula>
C21H30N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    4.8749  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
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 11 12  1  0
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 13 14  1  0
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  4 18  1  0
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 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
M  END
> <activity_id>
12133744

> <pubmed_id>
22974325

> <molregno>
1440393

> <chembl_id>
CHEMBL2179587

> <canonical_smiles>
CCCCN1CCC(COc2noc3cccc(OCC(C)C)c23)CC1

> <full_mwt>
360.5

> <full_molformula>
C21H32N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 28 29  1  0
 29 30  1  0
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M  END
> <activity_id>
12133757

> <pubmed_id>
22974325

> <molregno>
1440388

> <chembl_id>
CHEMBL2179582

> <canonical_smiles>
CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21

> <full_mwt>
433.52

> <full_molformula>
C23H32FN3O4

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12135165

> <pubmed_id>
22468639

> <molregno>
1442657

> <chembl_id>
CHEMBL2181828

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1ccc(F)nc1)CC1(CCC1)O2

> <full_mwt>
590.7

> <full_molformula>
C33H39FN4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 42 47  0  0  0  0  0  0  0  0999 V2000
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    7.2161   -3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 29 33  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 32 37  1  0
 33 34  1  0
  5 36  1  0
  4  6  1  0
 41  2  2  0
  2 42  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 38 42  2  0
M  END
> <activity_id>
12135166

> <pubmed_id>
22468639

> <molregno>
1442656

> <chembl_id>
CHEMBL2181827

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1)CC1(CCC1)O2

> <full_mwt>
572.71

> <full_molformula>
C33H40N4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 43 48  0  0  0  0  0  0  0  0999 V2000
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    7.2161   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -3.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -5.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -6.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281   -5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527   -5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743   -5.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -4.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -5.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1647   -6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -6.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507   -6.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476   -7.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551   -8.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616   -7.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4603   -5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709   -5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8753   -6.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411   -8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -8.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349   -9.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418   -4.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7281   -6.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -7.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -6.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -4.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -5.1472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 29 33  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 32 37  1  0
 33 34  1  0
  5 36  1  0
  4  6  1  0
 41  2  2  0
  2 42  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 38 42  2  0
 41 43  1  0
M  END
> <activity_id>
12135167

> <pubmed_id>
22468639

> <molregno>
1442714

> <chembl_id>
CHEMBL2181884

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1F)CC1(CCC1)O2

> <full_mwt>
590.7

> <full_molformula>
C33H39FN4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 43 48  0  0  0  0  0  0  0  0999 V2000
    7.9236   -4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -3.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -5.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -6.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281   -5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527   -5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743   -5.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -4.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -5.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1647   -6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -6.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507   -6.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476   -7.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551   -8.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616   -7.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4603   -5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709   -5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8753   -6.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411   -8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -8.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349   -9.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418   -4.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -7.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -7.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -6.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -7.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -6.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -4.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -5.1472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 29 33  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 32 37  1  0
 33 34  1  0
  5 36  1  0
  4  6  1  0
 41  2  2  0
  2 42  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 38 42  2  0
 41 43  1  0
M  END
> <activity_id>
12135168

> <pubmed_id>
22468639

> <molregno>
1442713

> <chembl_id>
CHEMBL2181883

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1ccccc1F)CC1(CCC1)O2

> <full_mwt>
589.71

> <full_molformula>
C34H40FN3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.9236   -4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -3.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -5.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -6.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281   -5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527   -5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743   -5.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -4.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -5.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7507   -6.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4603   -5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0380   -8.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0349   -9.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418   -4.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -7.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5013   -7.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -6.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -4.3201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 33  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  2  0
 33 34  2  0
  5 36  1  0
  4  6  1  0
  2 38  1  0
  2 39  1  6
M  END
> <activity_id>
12135169

> <pubmed_id>
22468639

> <molregno>
1442712

> <chembl_id>
CHEMBL2181882

> <canonical_smiles>
C[C@@H](F)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
541.66

> <full_molformula>
C30H40FN3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
    4.1765  -10.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317  -10.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -9.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -9.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -9.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0731  -10.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136  -14.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319  -13.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200  -12.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034  -13.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994  -13.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119  -14.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284  -13.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323  -13.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198  -12.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  2  6  1  1
 10  9  1  0
 10 11  1  0
 11 12  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 24 25  1  0
 18 26  1  0
 19 24  1  0
 14 25  1  0
 14 26  1  0
 27 28  1  0
 28 29  1  0
 28 31  1  0
 28 30  1  0
 21 27  1  0
 24 13  1  1
 12 13  1  0
 11 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 33 37  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 36 41  2  0
 37 38  2  0
  9 40  1  0
 10  8  1  6
M  END
> <activity_id>
12135170

> <pubmed_id>
22468639

> <molregno>
1442711

> <chembl_id>
CHEMBL2181881

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2

> <full_mwt>
565.71

> <full_molformula>
C32H43N3O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    7.2161   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -3.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -5.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -6.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281   -5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527   -5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743   -5.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5004   -4.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 33  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  2  0
 33 34  2  0
  5 36  1  0
  4  6  1  0
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  2 39  1  6
 38 40  1  0
M  END
> <activity_id>
12135171

> <pubmed_id>
22468639

> <molregno>
1442710

> <chembl_id>
CHEMBL2181880

> <canonical_smiles>
CO[C@H](C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
553.7

> <full_molformula>
C31H43N3O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    8.6342   -3.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0421   -5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2185   -3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
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 24 26  1  0
 17 23  1  0
 20  9  1  1
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  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
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 29 33  1  0
 34 35  1  0
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 36 37  1  0
 32 37  2  0
 33 34  2  0
  5 36  1  0
  4  6  1  0
  2 38  1  0
  2 39  1  0
M  END
> <activity_id>
12135172

> <pubmed_id>
22468639

> <molregno>
1442660

> <chembl_id>
CHEMBL2181831

> <canonical_smiles>
CC(C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
537.7

> <full_molformula>
C31H43N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    2.6041  -11.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8747  -11.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726  -11.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861  -12.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016  -11.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036  -11.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902  -10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  2  5  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 22 23  1  0
 16 24  1  0
 17 22  1  0
 12 23  1  0
 12 24  1  0
 25 26  1  0
 26 27  1  0
 26 29  1  0
 26 28  1  0
 19 25  1  0
 22 11  1  1
 10 11  1  0
  9 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 35  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 34 39  2  0
 35 36  2  0
  7 38  1  0
  4  8  1  0
M  END
> <activity_id>
12135173

> <pubmed_id>
22468639

> <molregno>
1442659

> <chembl_id>
CHEMBL2181830

> <canonical_smiles>
COCC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
539.67

> <full_molformula>
C30H41N3O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   18.0771   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7938   -2.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   -2.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0530   -3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7297   -4.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7497   -3.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4663   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1630   -3.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8838   -3.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9938   -4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2257   -3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4904   -2.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5756   -5.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5956   -5.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9020   -4.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1839   -5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1639   -5.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8620   -6.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 34  2  0
 33 31  2  0
 31 32  1  0
 29 32  2  0
  5 29  1  0
  4  6  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <activity_id>
12135226

> <pubmed_id>
22468639

> <molregno>
1442658

> <chembl_id>
CHEMBL2181829

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
523.67

> <full_molformula>
C30H41N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.2567   -2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559   -2.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -3.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460   -3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426   -4.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634   -3.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1734   -4.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5016   -5.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -6.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 34  2  0
 33 31  2  0
 31 32  1  0
 29 32  2  0
  5 29  1  0
  4  6  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
M  END
> <activity_id>
12135227

> <pubmed_id>
22468639

> <molregno>
1442717

> <chembl_id>
CHEMBL2181887

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
509.65

> <full_molformula>
C29H39N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.1902   -6.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -6.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867   -6.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -7.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -8.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5970   -7.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005   -8.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0255   -7.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574   -8.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917   -7.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1827   -7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4108   -9.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2470   -9.9998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 32 35  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 31 39  1  0
  5 29  1  0
  4  6  1  0
M  END
> <activity_id>
12135228

> <pubmed_id>
22468639

> <molregno>
1442716

> <chembl_id>
CHEMBL2181886

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(OC(F)F)c(OC(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <full_mwt>
597.65

> <full_molformula>
C30H39F4N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    5.9213   -9.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409   -9.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501   -9.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698   -9.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2078   -9.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4314   -8.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255   -9.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019   -9.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776  -10.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7684  -10.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488  -10.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7475  -12.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7789   -9.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0226  -13.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -8.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911  -10.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806  -11.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610  -11.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518  -11.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623  -10.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820  -10.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322  -11.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230  -11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505  -12.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308  -13.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
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 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 35 36  1  0
 32 35  1  0
 37 38  1  0
 31 37  1  0
  5 29  1  0
  4  6  1  0
M  END
> <activity_id>
12135229

> <pubmed_id>
22468639

> <molregno>
1442715

> <chembl_id>
CHEMBL2181885

> <canonical_smiles>
COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1OC

> <full_mwt>
525.69

> <full_molformula>
C30H43N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   20.0540  -16.8748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7663  -16.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6455  -18.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3121  -17.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6451  -19.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5044  -19.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 28  1  0
 25 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <activity_id>
12137676

> <pubmed_id>
22984865

> <molregno>
1438255

> <chembl_id>
CHEMBL2177470

> <canonical_smiles>
CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O

> <full_mwt>
477.6

> <full_molformula>
C24H32FN3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    6.0248  -19.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
M  END
> <activity_id>
12137677

> <pubmed_id>
22984865

> <molregno>
1438258

> <chembl_id>
CHEMBL2177473

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1

> <full_mwt>
461.6

> <full_molformula>
C24H32FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   19.7581   -5.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7622   -6.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4747   -5.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3535   -9.3082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2127   -8.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <activity_id>
12137678

> <pubmed_id>
22984865

> <molregno>
1438273

> <chembl_id>
CHEMBL2177488

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1

> <full_mwt>
447.58

> <full_molformula>
C23H30FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   12.6373   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0994   -2.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8016   -6.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0935   -7.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8046   -7.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -6.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7906   -1.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
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  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 32  2  0
M  END
> <activity_id>
12137695

> <pubmed_id>
22984865

> <molregno>
1438265

> <chembl_id>
CHEMBL2177480

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncco2)S(=O)(=O)N3c2cccc(F)c2)c1

> <full_mwt>
514.62

> <full_molformula>
C26H31FN4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    4.9790   -2.7333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -4.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373   -3.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9015   -3.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7144   -6.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
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 27 22  1  0
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 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 32  2  0
M  END
> <activity_id>
12137696

> <pubmed_id>
22984865

> <molregno>
1438264

> <chembl_id>
CHEMBL2177479

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2nccs2)S(=O)(=O)N3c2cccc(F)c2)c1

> <full_mwt>
530.69

> <full_molformula>
C26H31FN4O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   21.4872  -28.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3664  -29.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0331  -29.3752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9494  -28.5952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6972  -29.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6539  -30.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6539  -31.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7138  -27.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
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 29 30  1  0
 29 31  1  0
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 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <activity_id>
12137697

> <pubmed_id>
22984865

> <molregno>
1438263

> <chembl_id>
CHEMBL2177478

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1

> <full_mwt>
525.65

> <full_molformula>
C27H32FN5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   13.1332  -28.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1374  -28.9538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8497  -28.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7289  -30.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955  -29.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119  -28.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598  -29.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0165  -30.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0165  -31.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0764  -28.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
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 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <activity_id>
12137698

> <pubmed_id>
22984865

> <molregno>
1438262

> <chembl_id>
CHEMBL2177477

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2cccnc2)S(=O)(=O)N3c2cccc(F)c2)c1

> <full_mwt>
524.66

> <full_molformula>
C28H33FN4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    4.9331  -28.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124  -29.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8119  -31.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240  -31.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240  -30.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013  -29.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123  -30.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365  -30.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507  -29.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347  -28.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9456  -27.9193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3843  -32.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704  -32.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700  -33.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894  -33.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004  -33.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561  -32.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565  -31.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423  -31.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712  -31.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803  -27.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931  -27.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1529  -26.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431  -27.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598  -27.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
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 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
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 27 22  1  0
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 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <activity_id>
12137699

> <pubmed_id>
22984865

> <molregno>
1438261

> <chembl_id>
CHEMBL2177476

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ccncc2)S(=O)(=O)N3c2cccc(F)c2)c1

> <full_mwt>
524.66

> <full_molformula>
C28H33FN4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   20.6120  -20.1787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3244  -19.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2037  -21.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8703  -20.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7871  -20.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4913  -22.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2033  -23.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9152  -21.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3478  -23.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6336  -22.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4795  -19.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6325  -18.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <activity_id>
12137700

> <pubmed_id>
22984865

> <molregno>
1438260

> <chembl_id>
CHEMBL2177475

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1

> <full_mwt>
489.66

> <full_molformula>
C26H36FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.1374  -20.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1415  -21.5664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8539  -21.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7331  -22.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0640  -22.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7327  -24.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8664  -20.9235    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  1  0
M  END
> <activity_id>
12137701

> <pubmed_id>
22984865

> <molregno>
1438259

> <chembl_id>
CHEMBL2177474

> <canonical_smiles>
CCN1C[C@]2(CCN(Cc3cccc(OC(C)C)c3)[C@@H](C)C2)N(c2cccc(F)c2)S1(=O)=O

> <full_mwt>
475.63

> <full_molformula>
C25H34FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.3082  -19.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0248  -19.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
M  END
> <activity_id>
12137702

> <pubmed_id>
22984865

> <molregno>
1438258

> <chembl_id>
CHEMBL2177473

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1

> <full_mwt>
461.6

> <full_molformula>
C24H32FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   28.5331   -1.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  2  0
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  6  7  2  0
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 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 21  1  0
M  END
> <activity_id>
12143676

> <pubmed_id>
22928914

> <molregno>
1438096

> <chembl_id>
CHEMBL2177313

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4cncnc4)c3)COC(N)=N2)cc1

> <full_mwt>
346.39

> <full_molformula>
C20H18N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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   16.0552   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11  6  1  0
 10  1  1  0
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 14 15  2  0
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 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 21  1  0
M  END
> <activity_id>
12143681

> <pubmed_id>
22928914

> <molregno>
1438095

> <chembl_id>
CHEMBL2177312

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4cccnc4)c3)COC(N)=N2)cc1

> <full_mwt>
345.4

> <full_molformula>
C21H19N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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   -1.8173   -7.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10  1  1  0
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 25 26  2  0
 26 21  1  0
  6 21  1  0
 24 27  1  0
M  END
> <activity_id>
12143684

> <pubmed_id>
22928914

> <molregno>
1438097

> <chembl_id>
CHEMBL2177314

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4ccc(F)nc4)c3)COC(N)=N2)cc1

> <full_mwt>
363.39

> <full_molformula>
C21H18FN3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 10  2  1  0
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 13  2  1  0
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 27 22  1  0
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M  END
> <activity_id>
12143690

> <pubmed_id>
22928914

> <molregno>
1438124

> <chembl_id>
CHEMBL2177340

> <canonical_smiles>
COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <full_mwt>
360.37

> <full_molformula>
C20H16N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 10  9  2  0
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 10  2  1  0
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 13  2  1  0
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M  END
> <activity_id>
12143691

> <pubmed_id>
22928914

> <molregno>
1438126

> <chembl_id>
CHEMBL2177342

> <canonical_smiles>
CCCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <full_mwt>
388.43

> <full_molformula>
C22H20N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   17.4104  -18.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4155  -19.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
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 10  2  1  0
 11 12  1  0
 12 14  1  0
 13  2  1  0
 13 14  2  0
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 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 22  1  0
 20 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <activity_id>
12143694

> <pubmed_id>
22928914

> <molregno>
1438127

> <chembl_id>
CHEMBL2177343

> <canonical_smiles>
CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <full_mwt>
402.45

> <full_molformula>
C23H22N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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    0.6171  -13.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
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 10  2  1  0
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 13  2  1  0
 13 14  2  0
 14 15  1  0
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 17 18  2  0
 18 13  1  0
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 23 24  1  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 22  1  0
M  END
> <activity_id>
12143697

> <pubmed_id>
22928914

> <molregno>
1438123

> <chembl_id>
CHEMBL2177339

> <canonical_smiles>
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <full_mwt>
360.37

> <full_molformula>
C20H16N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10  1  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 15 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 21  1  0
 26 27  1  0
M  END
> <activity_id>
12143701

> <pubmed_id>
22928914

> <molregno>
1438098

> <chembl_id>
CHEMBL2177315

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1

> <full_mwt>
363.39

> <full_molformula>
C21H18FN3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  3 18  1  0
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 21  8  1  0
 29 26  2  0
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  1 27  1  0
 11 12  1  0
 14 13  1  0
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 10 21  2  0
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 16 28  1  0
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 13  2  1  0
 24  4  2  0
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 18 11  2  0
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 20  1  2  0
 28  7  1  0
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 22  5  2  0
 28 22  1  6
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M  END
> <activity_id>
12143710

> <pubmed_id>
22928914

> <molregno>
1438099

> <chembl_id>
CHEMBL2177316

> <canonical_smiles>
NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)CO1

> <full_mwt>
399.37

> <full_molformula>
C21H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
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 10  2  1  0
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 13  2  1  0
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M  END
> <activity_id>
12143732

> <pubmed_id>
22928914

> <molregno>
1438115

> <chembl_id>
CHEMBL2177331

> <canonical_smiles>
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2

> <full_mwt>
410.83

> <full_molformula>
C22H16ClFN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   20.3405  -23.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0019  -22.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7734  -21.3752    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 10  9  2  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 22  1  0
 24 28  1  0
M  END
> <activity_id>
12143735

> <pubmed_id>
22928914

> <molregno>
1438109

> <chembl_id>
CHEMBL2177325

> <canonical_smiles>
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3)ccc1O2

> <full_mwt>
392.84

> <full_molformula>
C22H17ClN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
12143745

> <pubmed_id>
22928914

> <molregno>
1438093

> <chembl_id>
CHEMBL2177310

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(N)=N2)cc1

> <full_mwt>
396.85

> <full_molformula>
C22H18ClFN2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 11  6  1  0
 10  1  1  0
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 26 21  1  0
  6 21  1  0
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M  END
> <activity_id>
12143755

> <pubmed_id>
22928914

> <molregno>
1438094

> <chembl_id>
CHEMBL2177311

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)COC(N)=N2)cc1

> <full_mwt>
378.86

> <full_molformula>
C22H19ClN2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  3  4  2  0
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M  END
> <activity_id>
12147425

> <pubmed_id>
22650177

> <molregno>
1421829

> <chembl_id>
CHEMBL2151164

> <canonical_smiles>
COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1

> <full_mwt>
428.47

> <full_molformula>
C24H21FN6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12150764

> <pubmed_id>
23116186

> <molregno>
1439165

> <chembl_id>
CHEMBL2178371

> <canonical_smiles>
Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O

> <full_mwt>
379.46

> <full_molformula>
C22H25N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  3  4  1  0
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 10  7  1  0
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 27 28  2  0
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M  END
> <activity_id>
12150765

> <pubmed_id>
23116186

> <molregno>
1439747

> <chembl_id>
CHEMBL2178947

> <canonical_smiles>
Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](CC(=O)O)CC2)nc1C(N)=O

> <full_mwt>
393.49

> <full_molformula>
C23H27N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12150766

> <pubmed_id>
23116186

> <molregno>
1439740

> <chembl_id>
CHEMBL2178940

> <canonical_smiles>
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](Cc4nnn[nH]4)CC3)cc2)nc1C(N)=O

> <full_mwt>
391.48

> <full_molformula>
C21H25N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  2  2  0
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  4  5  1  0
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M  END
> <activity_id>
12150768

> <pubmed_id>
23116186

> <molregno>
1439735

> <chembl_id>
CHEMBL2178935

> <canonical_smiles>
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(N)=O)CC3)cc2)nc1C(N)=O

> <full_mwt>
366.47

> <full_molformula>
C21H26N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12150769

> <pubmed_id>
23116186

> <molregno>
1439753

> <chembl_id>
CHEMBL2178953

> <canonical_smiles>
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O

> <full_mwt>
367.45

> <full_molformula>
C21H25N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  4  6  1  0
  5  7  1  0
  6  7  1  0
  8  9  1  0
  4  8  1  0
  3 10  1  0
  7 11  1  0
 11  9  1  0
  9 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 16 12  1  0
 12 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  2  0
  2 19  1  0
 17 21  2  0
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 25 17  1  0
 26 27  1  0
 26 28  2  0
 23 26  1  0
 13  1  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END
> <activity_id>
12154397

> <pubmed_id>
23088558

> <molregno>
1438395

> <chembl_id>
CHEMBL2177609

> <canonical_smiles>
CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1

> <full_mwt>
421.54

> <full_molformula>
C25H31N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
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 22 23  1  0
 19 23  1  0
 18 19  1  0
 15 18  1  0
 10 12  1  1
  8  7  1  1
  1  7  1  0
M  END
> <activity_id>
12171676

> <pubmed_id>
21928839

> <molregno>
1445921

> <chembl_id>
CHEMBL2206288

> <canonical_smiles>
c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1

> <full_mwt>
314.47

> <full_molformula>
C20H30N2O

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
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 37 33  1  0
M  END
> <activity_id>
12183273

> <pubmed_id>
24900430

> <molregno>
1443890

> <chembl_id>
CHEMBL2204278

> <canonical_smiles>
O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4scnc4cn3)CC2)c2ccccn2c1=O

> <full_mwt>
518.64

> <full_molformula>
C27H30N6O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   13.8991  -22.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6042  -21.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8587  -21.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
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 13 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
12183274

> <pubmed_id>
24900430

> <molregno>
1443907

> <chembl_id>
CHEMBL2204294

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCOCC3)c(=O)n3ccccc23)CC1

> <full_mwt>
471.56

> <full_molformula>
C27H29N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   15.2322  -16.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0
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 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 36  1  6
M  END
> <activity_id>
12183275

> <pubmed_id>
24900430

> <molregno>
1443194

> <chembl_id>
CHEMBL2203589

> <canonical_smiles>
N#CC1(c2ccccc2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1

> <full_mwt>
484.6

> <full_molformula>
C29H32N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 25 35  1  0
M  END
> <activity_id>
12183277

> <pubmed_id>
24900430

> <molregno>
1443887

> <chembl_id>
CHEMBL2204275

> <canonical_smiles>
N#Cc1ccc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c(=O)n4ccccc34)CC2)cc1

> <full_mwt>
485.59

> <full_molformula>
C28H31N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12183279

> <pubmed_id>
24900430

> <molregno>
1443889

> <chembl_id>
CHEMBL2204277

> <canonical_smiles>
O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4ccccc4cn3)CC2)c2ccccn2c1=O

> <full_mwt>
511.63

> <full_molformula>
C30H33N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12183280

> <pubmed_id>
24900430

> <molregno>
1443190

> <chembl_id>
CHEMBL2203585

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1

> <full_mwt>
485.59

> <full_molformula>
C28H31N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12183281

> <pubmed_id>
24900430

> <molregno>
1443911

> <chembl_id>
CHEMBL2204298

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3(F)F)c(=O)n3ccccc23)CC1

> <full_mwt>
505.57

> <full_molformula>
C28H29F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12183282

> <pubmed_id>
24900430

> <molregno>
1443193

> <chembl_id>
CHEMBL2203588

> <canonical_smiles>
C[C@@]1(NC(=O)c2cc(CN3CCC(C#N)(c4ccccn4)CC3)c3ccccn3c2=O)CCCC[C@H]1O

> <full_mwt>
499.62

> <full_molformula>
C29H33N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12183283

> <pubmed_id>
24900430

> <molregno>
1443904

> <chembl_id>
CHEMBL2204291

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3)c(=O)n3ccccc23)CC1

> <full_mwt>
469.59

> <full_molformula>
C28H31N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12183286

> <pubmed_id>
24900430

> <molregno>
1443912

> <chembl_id>
CHEMBL2204299

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3F)c(=O)n3ccccc23)CC1

> <full_mwt>
487.58

> <full_molformula>
C28H30FN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  9 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 21 16  1  0
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 23 24  1  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 34  1  6
 25 35  1  0
M  END
> <activity_id>
12183287

> <pubmed_id>
24900430

> <molregno>
1443888

> <chembl_id>
CHEMBL2204276

> <canonical_smiles>
Cc1ccc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c(=O)n4ccccc34)CC2)nc1

> <full_mwt>
475.59

> <full_molformula>
C27H33N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   14.9616   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0
  2  3  2  0
  7 15  1  0
  3  6  1  0
 15 16  1  0
 16 17  1  0
  5  4  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
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 16 21  1  0
 17 18  1  0
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  5  6  1  0
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 10 11  2  0
 23 24  3  0
 22 25  2  0
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  1  2  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  1  4  2  0
 28 29  2  0
 29 22  1  0
M  END
> <activity_id>
12183292

> <pubmed_id>
24900430

> <molregno>
1161348

> <chembl_id>
CHEMBL1800285

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1

> <full_mwt>
388.43

> <full_molformula>
C22H20N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
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 27 28  1  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
 20 32  2  0
M  END
> <activity_id>
12195006

> <pubmed_id>
23149228

> <molregno>
1445858

> <chembl_id>
CHEMBL2206226

> <canonical_smiles>
O=C(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1

> <full_mwt>
447.52

> <full_molformula>
C23H21N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   14.1951  -22.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0
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M  END
> <activity_id>
12195007

> <pubmed_id>
23149228

> <molregno>
1445857

> <chembl_id>
CHEMBL2206225

> <canonical_smiles>
CC(O)(C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1)C(F)(F)F

> <full_mwt>
515.56

> <full_molformula>
C25H24F3N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12195008

> <pubmed_id>
23149228

> <molregno>
1445856

> <chembl_id>
CHEMBL2206224

> <canonical_smiles>
CC(C)(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1

> <full_mwt>
461.59

> <full_molformula>
C25H27N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   14.2912  -14.3256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
12195009

> <pubmed_id>
23149228

> <molregno>
1445855

> <chembl_id>
CHEMBL2206223

> <canonical_smiles>
CC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1

> <full_mwt>
447.56

> <full_molformula>
C24H25N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
12195010

> <pubmed_id>
23149228

> <molregno>
1445854

> <chembl_id>
CHEMBL2206222

> <canonical_smiles>
COCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1

> <full_mwt>
447.56

> <full_molformula>
C24H25N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12195011

> <pubmed_id>
23149228

> <molregno>
1445853

> <chembl_id>
CHEMBL2206221

> <canonical_smiles>
OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1

> <full_mwt>
433.54

> <full_molformula>
C23H23N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12195012

> <pubmed_id>
23149228

> <molregno>
1445852

> <chembl_id>
CHEMBL2206220

> <canonical_smiles>
OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4o3)cc2)CC1

> <full_mwt>
417.47

> <full_molformula>
C23H23N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
12195013

> <pubmed_id>
23149228

> <molregno>
1445851

> <chembl_id>
CHEMBL2206219

> <canonical_smiles>
Cn1c(Nc2ccc(Oc3nccnc3N3CCC(CO)CC3)cc2)nc2ccccc21

> <full_mwt>
430.51

> <full_molformula>
C24H26N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
12195014

> <pubmed_id>
23149228

> <molregno>
1445850

> <chembl_id>
CHEMBL2206218

> <canonical_smiles>
OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <full_mwt>
416.49

> <full_molformula>
C23H24N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
12195015

> <pubmed_id>
23149228

> <molregno>
1445849

> <chembl_id>
CHEMBL2206217

> <canonical_smiles>
OCC1CCN(c2nnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <full_mwt>
416.49

> <full_molformula>
C23H24N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
12195016

> <pubmed_id>
23149228

> <molregno>
1445848

> <chembl_id>
CHEMBL2206216

> <canonical_smiles>
OCC1CCN(c2ncncc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <full_mwt>
416.49

> <full_molformula>
C23H24N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
12195017

> <pubmed_id>
23149228

> <molregno>
1445847

> <chembl_id>
CHEMBL2206215

> <canonical_smiles>
OCC1CCN(c2cnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <full_mwt>
415.5

> <full_molformula>
C24H25N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  1  2  2  0
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  3  4  2  0
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  5  6  2  0
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  5  7  1  0
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 31 26  1  0
M  END
> <activity_id>
12195018

> <pubmed_id>
23149228

> <molregno>
1445846

> <chembl_id>
CHEMBL2206214

> <canonical_smiles>
OCC1CCN(c2ncccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <full_mwt>
415.5

> <full_molformula>
C24H25N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  1  2  2  0
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  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
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  8  9  2  0
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 27 28  1  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12195019

> <pubmed_id>
23149228

> <molregno>
1445845

> <chembl_id>
CHEMBL2206213

> <canonical_smiles>
OCC1CCN(c2ccccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <full_mwt>
414.51

> <full_molformula>
C25H26N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
12195020

> <pubmed_id>
23149228

> <molregno>
1445844

> <chembl_id>
CHEMBL2206212

> <canonical_smiles>
OCC1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <full_mwt>
415.5

> <full_molformula>
C24H25N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
12196694

> <pubmed_id>
23107482

> <molregno>
1445689

> <chembl_id>
CHEMBL2206059

> <canonical_smiles>
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2

> <full_mwt>
359.46

> <full_molformula>
C17H21N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   -8.9651   -7.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1612   -7.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
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 16  8  1  0
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 19 20  1  0
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 21 17  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
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 25 26  1  0
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 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  3  0
M  END
> <activity_id>
12656595

> <pubmed_id>
24900571

> <molregno>
1516519

> <chembl_id>
CHEMBL2322371

> <canonical_smiles>
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCCC3)ncc2[nH]1

> <full_mwt>
490.61

> <full_molformula>
C30H30N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   26.6500  -13.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9426  -14.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  9 11  1  0
 12  7  1  0
  8  9  1  0
 11 12  2  0
 10 11  1  0
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 16 20  1  0
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 22 20  1  0
  1 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <activity_id>
12661504

> <pubmed_id>
23265894

> <molregno>
1516916

> <chembl_id>
CHEMBL2322764

> <canonical_smiles>
CC(C)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2

> <full_mwt>
354.44

> <full_molformula>
C18H18N4O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   14.8667   -6.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1593   -7.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  9 11  1  0
 12  7  1  0
  8  9  1  0
 11 12  2  0
 10 11  1  0
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 13 14  1  0
 14 10  2  0
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 16 17  1  0
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 17 18  2  0
 18 19  1  0
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 16 20  1  0
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 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 23 27  1  0
  1 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <activity_id>
12661516

> <pubmed_id>
23265894

> <molregno>
1516930

> <chembl_id>
CHEMBL2322778

> <canonical_smiles>
NC(=O)c1ccc2c(c1)OCCc1cc(-c3ncnn3-c3ccc(F)cc3F)sc1-2

> <full_mwt>
424.43

> <full_molformula>
C21H14F2N4O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   21.5264  -12.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5262  -11.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8128  -13.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 12 13  1  0
 14 10  1  0
  6  7  1  0
 11 15  1  0
  5 14  1  0
 15 16  1  0
  1  2  2  0
 15 17  2  0
  7  8  1  0
 16 18  1  0
  6  4  2  0
 16 19  1  0
  8  9  1  0
 18 20  2  0
 13  9  1  0
 20 21  1  0
 13 14  2  0
 21 22  2  0
  4  1  1  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 11 12  2  0
 24 25  1  0
  2  3  1  0
  1 26  1  0
  5  6  1  0
 26 27  2  0
  3  5  2  0
 26 28  1  0
M  END
> <activity_id>
12661538

> <pubmed_id>
23265894

> <molregno>
1159323

> <chembl_id>
CHEMBL1796275

> <canonical_smiles>
CN(C(=O)c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2)c1ccccc1Cl

> <full_mwt>
412.9

> <full_molformula>
C21H17ClN2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   39.6133   -8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9075   -7.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  9  2  0
  8  4  2  0
  4  1  1  0
  5  6  1  0
  5  7  2  0
  3  5  1  0
  8  9  1  0
  8 13  1  0
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 11 12  1  0
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 14 15  2  0
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 21 22  1  0
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 23 18  1  0
  1 24  1  0
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 25 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
12679639

> <pubmed_id>
24900564

> <molregno>
1521267

> <chembl_id>
CHEMBL2331646

> <canonical_smiles>
CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)C)cc1)CC2

> <full_mwt>
395.51

> <full_molformula>
C22H29N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3  9  2  0
  8  4  2  0
  4  1  1  0
  5  6  1  0
  5  7  2  0
  3  5  1  0
  8  9  1  0
  8 13  1  0
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 18 19  2  0
 19 20  1  0
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 22 23  2  0
 23 18  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
12679641

> <pubmed_id>
24900564

> <molregno>
1521269

> <chembl_id>
CHEMBL2331648

> <canonical_smiles>
CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2

> <full_mwt>
437.42

> <full_molformula>
C20H22F3N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    5.3758  -17.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0
  6  7  1  0
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  8  9  1  0
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 10  7  1  0
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 18 17  1  0
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  2 25  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <activity_id>
12683164

> <pubmed_id>
23265891

> <molregno>
1524501

> <chembl_id>
CHEMBL2334847

> <canonical_smiles>
COC(=O)c1nc(Cn2c(=O)n(C3CC3)c3ccncc32)n(CCCCO)c1C

> <full_mwt>
399.45

> <full_molformula>
C20H25N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   13.8115   -2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
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  6  7  1  0
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 10  8  1  0
  8  9  1  0
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 17 18  1  0
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 23 22  1  0
 21 23  1  0
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 25 26  1  0
 26 27  1  0
M  END
> <activity_id>
12683165

> <pubmed_id>
23265891

> <molregno>
1524500

> <chembl_id>
CHEMBL2331590

> <canonical_smiles>
COCc1cn(CCCCO)c(Cn2c(=O)n(C3CC3)c3ccncc32)n1

> <full_mwt>
371.44

> <full_molformula>
C19H25N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  5  6  1  0
  1  7  1  0
  3  8  1  0
  8  9  1  0
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 11  9  1  0
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 21 22  1  0
 24 23  1  0
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 23 25  1  0
 10 23  1  0
 11 26  2  0
M  END
> <activity_id>
12683166

> <pubmed_id>
23265891

> <molregno>
1524499

> <chembl_id>
CHEMBL2334846

> <canonical_smiles>
O=c1n(Cc2nc(Cl)c(Cl)n2CCCCO)c2cnccc2n1C1CC1

> <full_mwt>
396.28

> <full_molformula>
C17H19Cl2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12683167

> <pubmed_id>
23265891

> <molregno>
1524498

> <chembl_id>
CHEMBL2334845

> <canonical_smiles>
O=c1n(Cc2nc3c(n2CCCCO)CCCC3)c2cnccc2n1C1CC1

> <full_mwt>
381.48

> <full_molformula>
C21H27N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 11 10  1  0
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 28 29  1  0
 29 25  1  0
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M  END
> <activity_id>
12683168

> <pubmed_id>
23265891

> <molregno>
1524878

> <chembl_id>
CHEMBL2335221

> <canonical_smiles>
O=c1n(Cc2nc(-c3nccs3)cn2CCCCO)c2cnccc2n1C1CC1

> <full_mwt>
410.5

> <full_molformula>
C20H22N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 10  5  1  0
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 22 24  1  0
M  END
> <activity_id>
12683169

> <pubmed_id>
23265891

> <molregno>
1524884

> <chembl_id>
CHEMBL2335227

> <canonical_smiles>
CC(=O)N1CCC(Cn2nc3ccccc3c2CCCCO)CC1

> <full_mwt>
329.44

> <full_molformula>
C19H27N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683170

> <pubmed_id>
23265891

> <molregno>
1524883

> <chembl_id>
CHEMBL2335226

> <canonical_smiles>
COC(=O)N1CCC(n2ccc(Cc3nc4ccccc4n3CCCCO)n2)CC1

> <full_mwt>
411.51

> <full_molformula>
C22H29N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683171

> <pubmed_id>
23265891

> <molregno>
1524882

> <chembl_id>
CHEMBL2335225

> <canonical_smiles>
COC(=O)N1CCC(n2c(=O)n(Cc3nc(C)c(C)n3CCCCO)c3cnccc32)CC1

> <full_mwt>
456.55

> <full_molformula>
C23H32N6O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12683172

> <pubmed_id>
23265891

> <molregno>
1524881

> <chembl_id>
CHEMBL2335224

> <canonical_smiles>
COC(=O)N1CCC(n2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)CC1

> <full_mwt>
477.57

> <full_molformula>
C26H31N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683173

> <pubmed_id>
23265891

> <molregno>
395394

> <chembl_id>
CHEMBL243876

> <canonical_smiles>
O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1

> <full_mwt>
377.45

> <full_molformula>
C21H23N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683185

> <pubmed_id>
23265891

> <molregno>
1524878

> <chembl_id>
CHEMBL2335221

> <canonical_smiles>
O=c1n(Cc2nc(-c3nccs3)cn2CCCCO)c2cnccc2n1C1CC1

> <full_mwt>
410.5

> <full_molformula>
C20H22N6O2S

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683187

> <pubmed_id>
23265891

> <molregno>
1524876

> <chembl_id>
CHEMBL2335219

> <canonical_smiles>
O=c1n(Cc2nc(-c3ccccn3)cn2CCCCO)c2cnccc2n1C1CC1

> <full_mwt>
404.47

> <full_molformula>
C22H24N6O2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683188

> <pubmed_id>
23265891

> <molregno>
1524875

> <chembl_id>
CHEMBL2335218

> <canonical_smiles>
O=c1n(Cc2nc(-c3ncccn3)cn2CCCCO)c2cnccc2n1C1CC1

> <full_mwt>
405.46

> <full_molformula>
C21H23N7O2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683190

> <pubmed_id>
23265891

> <molregno>
1524873

> <chembl_id>
CHEMBL2335216

> <canonical_smiles>
O=c1n(Cc2nc(-c3cccnc3)cn2CCCCO)c2cnccc2n1C1CC1

> <full_mwt>
404.47

> <full_molformula>
C22H24N6O2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683192

> <pubmed_id>
23265891

> <molregno>
1524871

> <chembl_id>
CHEMBL2335214

> <canonical_smiles>
Cc1cc(CCn2cc(-c3cccnc3)nc2Cn2c(=O)n(C3CC3)c3ccncc32)on1

> <full_mwt>
441.5

> <full_molformula>
C24H23N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683193

> <pubmed_id>
23265891

> <molregno>
1524870

> <chembl_id>
CHEMBL2335213

> <canonical_smiles>
Cc1ccc(CCn2cc(-c3cccnc3)nc2Cn2c(=O)n(C3CC3)c3ccncc32)cn1

> <full_mwt>
451.53

> <full_molformula>
C26H25N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12683194

> <pubmed_id>
23265891

> <molregno>
1524869

> <chembl_id>
CHEMBL2335212

> <canonical_smiles>
Cc1cc(CCn2cc(-c3cccnc3)nc2Cn2c(=O)n(C3CC3)c3ccncc32)no1

> <full_mwt>
441.5

> <full_molformula>
C24H23N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683195

> <pubmed_id>
23265891

> <molregno>
1524868

> <chembl_id>
CHEMBL2335211

> <canonical_smiles>
CC(C)n1nc(CCn2c(CCCO)nc3ccccc32)c2cnccc21

> <full_mwt>
363.46

> <full_molformula>
C21H25N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683196

> <pubmed_id>
23265891

> <molregno>
1524867

> <chembl_id>
CHEMBL2335210

> <canonical_smiles>
CC(C)n1nc(CCn2nc(CCCCO)c3ccccc32)c2cnccc21

> <full_mwt>
377.49

> <full_molformula>
C22H27N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683198

> <pubmed_id>
23265891

> <molregno>
1524507

> <chembl_id>
CHEMBL2334853

> <canonical_smiles>
CC(C)n1nc(Cn2nc3c(c2CCCCO)CCCC3)c2ccccc21

> <full_mwt>
366.51

> <full_molformula>
C22H30N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683199

> <pubmed_id>
23265891

> <molregno>
1524506

> <chembl_id>
CHEMBL2334852

> <canonical_smiles>
CC(C)n1nc(Cn2c(=O)c3ccccc3n2CCCCO)c2ccccc21

> <full_mwt>
378.48

> <full_molformula>
C22H26N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683200

> <pubmed_id>
23265891

> <molregno>
1524505

> <chembl_id>
CHEMBL2334851

> <canonical_smiles>
CC(C)n1nc(Cn2nc3ccccc3c2CCCO)c2ccccc21

> <full_mwt>
348.45

> <full_molformula>
C21H24N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 13 27  1  0
M  END
> <activity_id>
12683202

> <pubmed_id>
23265891

> <molregno>
1524503

> <chembl_id>
CHEMBL2334849

> <canonical_smiles>
CC(C)n1nc(Cn2nc3ccccc3c2OCCCO)c2ccccc21

> <full_mwt>
364.45

> <full_molformula>
C21H24N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12714572

> <pubmed_id>
23537249

> <molregno>
1531320

> <chembl_id>
CHEMBL2349471

> <canonical_smiles>
CC1(C)Cc2ccc(-c3cncnc3)cc2[C@@]2(COC(N)=N2)C1

> <full_mwt>
308.39

> <full_molformula>
C18H20N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   16.7932  -20.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0
 21 22  1  0
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 14 20  1  0
M  END
> <activity_id>
12714573

> <pubmed_id>
23537249

> <molregno>
1531319

> <chembl_id>
CHEMBL2349470

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N

> <full_mwt>
335.41

> <full_molformula>
C19H21N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
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  6  9  1  0
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M  END
> <activity_id>
12714574

> <pubmed_id>
23537249

> <molregno>
1531318

> <chembl_id>
CHEMBL2349469

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N

> <full_mwt>
352.41

> <full_molformula>
C20H21FN4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  6  9  1  0
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 26 27  3  0
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M  END
> <activity_id>
12714575

> <pubmed_id>
23537249

> <molregno>
1531317

> <chembl_id>
CHEMBL2349468

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N

> <full_mwt>
358.45

> <full_molformula>
C22H22N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 25 20  1  0
 14 20  1  0
 22 26  1  0
M  END
> <activity_id>
12714576

> <pubmed_id>
23537249

> <molregno>
1531316

> <chembl_id>
CHEMBL2349467

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N

> <full_mwt>
370.84

> <full_molformula>
C19H19ClN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
12715794

> <pubmed_id>
23537249

> <molregno>
1531315

> <chembl_id>
CHEMBL2349466

> <canonical_smiles>
CC1(C)Cc2ccc(-c3cncnc3)cc2C2(COC(N)=N2)C1

> <full_mwt>
308.39

> <full_molformula>
C18H20N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
12715795

> <pubmed_id>
23537249

> <molregno>
1531329

> <chembl_id>
CHEMBL2349480

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N

> <full_mwt>
335.41

> <full_molformula>
C19H21N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12715796

> <pubmed_id>
23537249

> <molregno>
1531325

> <chembl_id>
CHEMBL2349476

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N

> <full_mwt>
352.41

> <full_molformula>
C20H21FN4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12715797

> <pubmed_id>
23537249

> <molregno>
1531327

> <chembl_id>
CHEMBL2349478

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncc(Cl)c4)cc32)N=C1N

> <full_mwt>
368.87

> <full_molformula>
C20H21ClN4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12715798

> <pubmed_id>
23537249

> <molregno>
1531324

> <chembl_id>
CHEMBL2349475

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N

> <full_mwt>
358.45

> <full_molformula>
C22H22N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
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  1 12  1  0
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  2 17  2  0
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 24 25  2  0
 25 20  1  0
 14 20  1  0
 24 26  1  0
 22 27  1  0
M  END
> <activity_id>
12715799

> <pubmed_id>
23537249

> <molregno>
1531321

> <chembl_id>
CHEMBL2349472

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N

> <full_mwt>
403.91

> <full_molformula>
C20H19ClFN3OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  2  3  1  0
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  6  8  1  0
  6  9  1  0
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M  END
> <activity_id>
12715800

> <pubmed_id>
23537249

> <molregno>
1531353

> <chembl_id>
CHEMBL2349504

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N

> <full_mwt>
370.84

> <full_molformula>
C19H19ClN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   13.6516  -15.6054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  6  9  1  0
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 25 20  1  0
 14 20  1  0
 22 26  1  0
 24 27  1  0
M  END
> <activity_id>
12715801

> <pubmed_id>
23537249

> <molregno>
1531339

> <chembl_id>
CHEMBL2349490

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N

> <full_mwt>
387.84

> <full_molformula>
C20H19ClFN3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12724933

> <pubmed_id>
23453070

> <molregno>
1529926

> <chembl_id>
CHEMBL2348091

> <canonical_smiles>
O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccn1

> <full_mwt>
347.42

> <full_molformula>
C15H13N3O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13298438

> <pubmed_id>
23628336

> <molregno>
1561834

> <chembl_id>
CHEMBL2382415

> <canonical_smiles>
N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OCC(F)(F)F)nc1

> <full_mwt>
448.41

> <full_molformula>
C20H19F3N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13298439

> <pubmed_id>
23628336

> <molregno>
1364342

> <chembl_id>
CHEMBL2086687

> <canonical_smiles>
C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1

> <full_mwt>
436.39

> <full_molformula>
C19H19F3N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13298440

> <pubmed_id>
23628336

> <molregno>
1561833

> <chembl_id>
CHEMBL2382414

> <canonical_smiles>
N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1

> <full_mwt>
422.37

> <full_molformula>
C18H17F3N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13301926

> <pubmed_id>
23634759

> <molregno>
1559987

> <chembl_id>
CHEMBL2380587

> <canonical_smiles>
CC(=O)Nc1cccc(-c2n[nH]c3cc(-c4cnn(C)c4)c(NC4CCCCC4)cc23)c1

> <full_mwt>
428.54

> <full_molformula>
C25H28N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13301927

> <pubmed_id>
23634759

> <molregno>
1559986

> <chembl_id>
CHEMBL2380586

> <canonical_smiles>
Cn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2NC2CCCCC2)cn1

> <full_mwt>
450.57

> <full_molformula>
C23H26N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  2  1  2  0
  3  2  2  0
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  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
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  5 19  1  0
 19 20  1  0
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 15  2  1  0
  2 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  6 23  1  0
 26 28  1  0
M  END
> <activity_id>
13301929

> <pubmed_id>
23634759

> <molregno>
1559982

> <chembl_id>
CHEMBL2380582

> <canonical_smiles>
CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(C)c1

> <full_mwt>
397.46

> <full_molformula>
C19H19N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  2  3  2  0
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  6  7  2  0
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 10  5  2  0
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 26 21  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 27  1  0
M  END
> <activity_id>
13306612

> <pubmed_id>
23651455

> <molregno>
1560594

> <chembl_id>
CHEMBL2381188

> <canonical_smiles>
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12

> <full_mwt>
431.4

> <full_molformula>
C20H17F4N7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 28 25  1  0
 24 29  1  0
 29 16  2  0
 29 20  1  0
M  END
> <activity_id>
13306613

> <pubmed_id>
23651455

> <molregno>
1560592

> <chembl_id>
CHEMBL2381186

> <canonical_smiles>
COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(C)c1

> <full_mwt>
389.46

> <full_molformula>
C21H23N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13306614

> <pubmed_id>
23651455

> <molregno>
1560598

> <chembl_id>
CHEMBL2381192

> <canonical_smiles>
Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1

> <full_mwt>
413.41

> <full_molformula>
C20H18F3N7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13312317

> <pubmed_id>
23540645

> <molregno>
1560781

> <chembl_id>
CHEMBL2381373

> <canonical_smiles>
CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2

> <full_mwt>
422.51

> <full_molformula>
C21H22N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 11  9  1  0
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 25 26  3  0
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M  END
> <activity_id>
13315766

> <pubmed_id>
23668484

> <molregno>
1563997

> <chembl_id>
CHEMBL2387223

> <canonical_smiles>
N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1

> <full_mwt>
376.75

> <full_molformula>
C17H11ClF2N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 11  9  1  0
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 21 15  1  0
 21 22  1  0
 17 23  1  0
 12 24  1  6
M  END
> <activity_id>
13315767

> <pubmed_id>
23668484

> <molregno>
1563996

> <chembl_id>
CHEMBL2387222

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(F)cccc1Cl

> <full_mwt>
351.74

> <full_molformula>
C16H12ClF2N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.2199  -30.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  6  1  1  0
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 11  9  1  0
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 21 15  1  0
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M  END
> <activity_id>
13315768

> <pubmed_id>
23668484

> <molregno>
1563995

> <chembl_id>
CHEMBL2387221

> <canonical_smiles>
N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1

> <full_mwt>
393.2

> <full_molformula>
C17H11Cl2FN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.9986  -30.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0
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 21 15  1  0
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M  END
> <activity_id>
13315769

> <pubmed_id>
23668484

> <molregno>
1563901

> <chembl_id>
CHEMBL2387127

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(Cl)cccc1Cl

> <full_mwt>
368.19

> <full_molformula>
C16H12Cl2FN3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.1064  -22.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0
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 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 24 25  3  0
 19 24  1  0
M  END
> <activity_id>
13315770

> <pubmed_id>
23668484

> <molregno>
1563897

> <chembl_id>
CHEMBL2387124

> <canonical_smiles>
N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1

> <full_mwt>
375.21

> <full_molformula>
C17H12Cl2N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   19.4006   -2.2333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  6  1  1  0
  4  7  1  0
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  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
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M  END
> <activity_id>
13315771

> <pubmed_id>
23668484

> <molregno>
1563998

> <chembl_id>
CHEMBL2387224

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl

> <full_mwt>
350.2

> <full_molformula>
C16H13Cl2N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   34.8780   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6564   -1.9442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  3  4  2  0
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  3  5  1  0
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  6  7  2  0
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 12  8  1  0
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 22 23  1  0
 23 24  1  0
 24 25  3  0
M  END
> <activity_id>
13330713

> <pubmed_id>
23659214

> <molregno>
1563405

> <chembl_id>
CHEMBL2386636

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1

> <full_mwt>
337.43

> <full_molformula>
C19H23N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   26.3312   -6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  0
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 18 19  1  0
 14 20  1  0
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 17 22  1  1
 22 23  1  0
 23 24  3  0
M  END
> <activity_id>
13330714

> <pubmed_id>
23659214

> <molregno>
1563404

> <chembl_id>
CHEMBL2386635

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1

> <full_mwt>
323.4

> <full_molformula>
C18H21N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   12.9076   -7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3141   -2.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 22 23  3  0
 17 22  1  1
M  END
> <activity_id>
13330715

> <pubmed_id>
23659214

> <molregno>
1563402

> <chembl_id>
CHEMBL2386633

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1

> <full_mwt>
309.37

> <full_molformula>
C17H19N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   34.0121  -30.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  1
 11 14  1  0
 14 15  1  0
 14 16  1  6
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 18 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <activity_id>
13330716

> <pubmed_id>
23659214

> <molregno>
1563400

> <chembl_id>
CHEMBL2385096

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1

> <full_mwt>
367.38

> <full_molformula>
C17H20F3N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.9746  -30.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6863  -31.1336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4021  -30.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4020  -29.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869  -30.9738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0
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  3  5  1  0
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  6  7  2  0
  7  4  1  0
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  9 10  1  0
 10 11  1  0
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 12  8  1  0
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 15 16  1  0
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 18 19  1  0
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 23 24  1  0
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M  END
> <activity_id>
13330717

> <pubmed_id>
23659214

> <molregno>
1563397

> <chembl_id>
CHEMBL2386629

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)CC1

> <full_mwt>
381.4

> <full_molformula>
C18H22F3N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  3  5  1  0
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  6  7  2  0
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 12  8  1  0
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 17 18  1  0
 18 19  1  0
 14 20  1  0
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M  END
> <activity_id>
13330718

> <pubmed_id>
23659214

> <molregno>
1563422

> <chembl_id>
CHEMBL2386653

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1

> <full_mwt>
286.33

> <full_molformula>
C15H18N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   34.8780   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5897   -7.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3056   -7.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.8779   -6.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
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 12  8  1  0
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 23 24  1  0
 24 25  3  0
M  END
> <activity_id>
13330779

> <pubmed_id>
23659214

> <molregno>
1563405

> <chembl_id>
CHEMBL2386636

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1

> <full_mwt>
337.43

> <full_molformula>
C19H23N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   26.3312   -6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7452   -5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7146   -2.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  6
 11 14  1  0
 13 15  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 17 22  1  1
 22 23  1  0
 23 24  3  0
M  END
> <activity_id>
13330780

> <pubmed_id>
23659214

> <molregno>
1563404

> <chembl_id>
CHEMBL2386635

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1

> <full_mwt>
323.4

> <full_molformula>
C18H21N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   19.2785   -7.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1548   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7504   -4.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1082   -2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6850   -2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
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  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
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 12  8  1  0
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 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 22 23  3  0
 17 22  1  6
M  END
> <activity_id>
13330781

> <pubmed_id>
23659214

> <molregno>
1563403

> <chembl_id>
CHEMBL2386634

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](C#N)CC1

> <full_mwt>
309.37

> <full_molformula>
C17H19N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   12.9076   -7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6195   -7.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3352   -7.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3141   -2.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  3  5  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 22 23  3  0
 17 22  1  1
M  END
> <activity_id>
13330782

> <pubmed_id>
23659214

> <molregno>
1563402

> <chembl_id>
CHEMBL2386633

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1

> <full_mwt>
309.37

> <full_molformula>
C17H19N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.8347   -6.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -7.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487   -6.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
13330783

> <pubmed_id>
23659214

> <molregno>
1563401

> <chembl_id>
CHEMBL2386632

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)C1

> <full_mwt>
367.38

> <full_molformula>
C17H20F3N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13330784

> <pubmed_id>
23659214

> <molregno>
1563400

> <chembl_id>
CHEMBL2385096

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1

> <full_mwt>
367.38

> <full_molformula>
C17H20F3N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13330785

> <pubmed_id>
23659214

> <molregno>
1563398

> <chembl_id>
CHEMBL2386630

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)F)CC1

> <full_mwt>
363.41

> <full_molformula>
C18H23F2N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13330786

> <pubmed_id>
23659214

> <molregno>
1563397

> <chembl_id>
CHEMBL2386629

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)CC1

> <full_mwt>
381.4

> <full_molformula>
C18H22F3N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13330787

> <pubmed_id>
23659214

> <molregno>
1563396

> <chembl_id>
CHEMBL2386628

> <canonical_smiles>
CO[C@H]1CC[C@H](n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)CC1

> <full_mwt>
314.39

> <full_molformula>
C17H22N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13330788

> <pubmed_id>
23659214

> <molregno>
1563395

> <chembl_id>
CHEMBL2386627

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1

> <full_mwt>
300.36

> <full_molformula>
C16H20N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  2  2  0
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M  END
> <activity_id>
13330789

> <pubmed_id>
23659214

> <molregno>
1563422

> <chembl_id>
CHEMBL2386653

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1

> <full_mwt>
286.33

> <full_molformula>
C15H18N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13330790

> <pubmed_id>
23659214

> <molregno>
1563418

> <chembl_id>
CHEMBL2386649

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC#N)C1

> <full_mwt>
352.4

> <full_molformula>
C18H20N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   19.0613  -15.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  1  3  1  0
 11  4  1  0
  4  5  2  0
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 10  7  1  0
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 16  1  1  0
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M  END
> <activity_id>
13330791

> <pubmed_id>
23659214

> <molregno>
1563417

> <chembl_id>
CHEMBL2386648

> <canonical_smiles>
CCN1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1

> <full_mwt>
349.39

> <full_molformula>
C17H21F2N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.7026  -17.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
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 10 13  1  0
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 18 19  1  0
 14 20  1  0
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M  END
> <activity_id>
13330792

> <pubmed_id>
23659214

> <molregno>
1563416

> <chembl_id>
CHEMBL2386647

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1

> <full_mwt>
338.42

> <full_molformula>
C18H22N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.2736  -17.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  0
 10 13  1  0
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 13 15  1  0
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 14 20  1  0
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M  END
> <activity_id>
13330793

> <pubmed_id>
23659214

> <molregno>
1563415

> <chembl_id>
CHEMBL2386646

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1

> <full_mwt>
367.38

> <full_molformula>
C17H20F3N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   30.8877  -10.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
13330794

> <pubmed_id>
23659214

> <molregno>
1563414

> <chembl_id>
CHEMBL2386645

> <canonical_smiles>
OC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <full_mwt>
300.36

> <full_molformula>
C16H20N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13330795

> <pubmed_id>
23659214

> <molregno>
1563412

> <chembl_id>
CHEMBL2386643

> <canonical_smiles>
CC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <full_mwt>
298.39

> <full_molformula>
C17H22N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13330796

> <pubmed_id>
23659214

> <molregno>
1563410

> <chembl_id>
CHEMBL2386641

> <canonical_smiles>
CC(C)(O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <full_mwt>
298.39

> <full_molformula>
C17H22N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13330797

> <pubmed_id>
23659214

> <molregno>
1563409

> <chembl_id>
CHEMBL2386640

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <full_mwt>
284.36

> <full_molformula>
C16H20N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13330798

> <pubmed_id>
23659214

> <molregno>
1563407

> <chembl_id>
CHEMBL2386638

> <canonical_smiles>
OCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <full_mwt>
284.36

> <full_molformula>
C16H20N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13330799

> <pubmed_id>
23659214

> <molregno>
1563406

> <chembl_id>
CHEMBL2386637

> <canonical_smiles>
OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13330800

> <pubmed_id>
23659214

> <molregno>
1425684

> <chembl_id>
CHEMBL2159141

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1

> <full_mwt>
255.32

> <full_molformula>
C14H17N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13343254

> <pubmed_id>
23642482

> <molregno>
1566070

> <chembl_id>
CHEMBL2392488

> <canonical_smiles>
N#CCCN1CCC(n2nnc3cnc4[nH]ccc4c32)CC1

> <full_mwt>
295.35

> <full_molformula>
C15H17N7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13343261

> <pubmed_id>
23642482

> <molregno>
1566075

> <chembl_id>
CHEMBL2392493

> <canonical_smiles>
CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1

> <full_mwt>
334.41

> <full_molformula>
C14H18N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13343262

> <pubmed_id>
23642482

> <molregno>
1566071

> <chembl_id>
CHEMBL2392489

> <canonical_smiles>
CS(=O)(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1

> <full_mwt>
320.38

> <full_molformula>
C13H16N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13343277

> <pubmed_id>
23642482

> <molregno>
1566062

> <chembl_id>
CHEMBL2392480

> <canonical_smiles>
N#CCCN[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1

> <full_mwt>
309.38

> <full_molformula>
C16H19N7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13343304

> <pubmed_id>
23642482

> <molregno>
1566082

> <chembl_id>
CHEMBL2392500

> <canonical_smiles>
N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1

> <full_mwt>
309.33

> <full_molformula>
C15H15N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    1.1973   -3.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0
 12 18  2  0
 12 13  1  0
  4  5  1  0
  5  6  1  0
  1  2  1  0
  3  7  1  0
 13 14  1  0
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 15 16  2  0
 16 12  1  0
 17 18  1  0
  7  8  1  0
  1  6  1  0
  1  9  1  6
  2  3  1  0
 18  9  1  0
  9 19  1  0
 19 20  2  0
 20 17  1  0
 17 10  2  0
  7 21  2  0
  3  4  1  0
  8 22  1  0
 10 11  1  0
 22 23  3  0
M  END
> <activity_id>
13343364

> <pubmed_id>
23642482

> <molregno>
1422976

> <chembl_id>
CHEMBL2152300

> <canonical_smiles>
N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1

> <full_mwt>
308.35

> <full_molformula>
C16H16N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   11.6379  -11.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13  8  1  0
 11  2  1  0
 14  2  1  0
  4 15  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
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 26 27  1  0
 24 28  1  6
M  END
> <activity_id>
13345957

> <pubmed_id>
23668988

> <molregno>
1566762

> <chembl_id>
CHEMBL2393173

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N[C@H]2CCC[C@H](O)C2)cc1

> <full_mwt>
404.49

> <full_molformula>
C19H24N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   11.2183   -5.3464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13  8  1  0
 11  2  1  0
 14  2  1  0
  4 15  1  0
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 18 19  2  0
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 22 27  1  0
 23 24  1  0
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 26 27  1  0
 25 28  1  6
M  END
> <activity_id>
13345958

> <pubmed_id>
23668988

> <molregno>
1566760

> <chembl_id>
CHEMBL2393171

> <canonical_smiles>
N[C@H]1CC[C@H](NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1

> <full_mwt>
403.51

> <full_molformula>
C19H25N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  2  1  2  0
  3  2  2  0
  4  5  1  0
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  5  7  2  0
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 13  8  1  0
 11  2  1  0
  2 14  1  0
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M  END
> <activity_id>
13345959

> <pubmed_id>
23668988

> <molregno>
1566755

> <chembl_id>
CHEMBL2393166

> <canonical_smiles>
CC1CNCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1

> <full_mwt>
403.51

> <full_molformula>
C19H25N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  7  6  2  0
  8  7  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
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 16  7  1  0
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 26 21  1  0
 19 27  1  0
 27 28  1  0
 28  1  1  0
  1 29  1  0
 29 30  1  0
 30 19  1  0
M  END
> <activity_id>
13345960

> <pubmed_id>
23668988

> <molregno>
1566752

> <chembl_id>
CHEMBL2393163

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC3(CCNC3)CC2)cc1

> <full_mwt>
429.55

> <full_molformula>
C21H27N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   22.3839   -4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
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 13  8  1  0
 11  2  1  0
  2 14  1  0
  4 15  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
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 24 25  1  0
 25 26  1  0
 26 14  1  0
 23 27  1  6
 25 28  1  6
M  END
> <activity_id>
13345961

> <pubmed_id>
23668988

> <molregno>
1566779

> <chembl_id>
CHEMBL2393190

> <canonical_smiles>
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C[C@@H](C)O1

> <full_mwt>
404.49

> <full_molformula>
C19H24N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    1.0845  -28.5759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
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 11  2  1  0
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 25 26  2  0
 26 14  1  0
 19 27  1  0
M  END
> <activity_id>
13345962

> <pubmed_id>
23668988

> <molregno>
1566772

> <chembl_id>
CHEMBL2393183

> <canonical_smiles>
Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1

> <full_mwt>
382.45

> <full_molformula>
C19H18N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 10  5  1  0
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M  END
> <activity_id>
13417233

> <pubmed_id>
23932790

> <molregno>
1577118

> <chembl_id>
CHEMBL2418348

> <canonical_smiles>
CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(cnn3C)n2)cc1

> <full_mwt>
395.47

> <full_molformula>
C20H25N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13419272

> <pubmed_id>
23981033

> <molregno>
1578371

> <chembl_id>
CHEMBL2419589

> <canonical_smiles>
CN(C)c1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1

> <full_mwt>
460.58

> <full_molformula>
C26H32N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 31 20  1  0
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M  END
> <activity_id>
13419273

> <pubmed_id>
23981033

> <molregno>
1578382

> <chembl_id>
CHEMBL2419600

> <canonical_smiles>
CCCNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1

> <full_mwt>
474.61

> <full_molformula>
C27H34N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13419274

> <pubmed_id>
23981033

> <molregno>
1578381

> <chembl_id>
CHEMBL2419599

> <canonical_smiles>
CNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12

> <full_mwt>
446.56

> <full_molformula>
C25H30N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13419275

> <pubmed_id>
23981033

> <molregno>
1578380

> <chembl_id>
CHEMBL2419598

> <canonical_smiles>
CNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1

> <full_mwt>
446.56

> <full_molformula>
C25H30N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13419276

> <pubmed_id>
23981033

> <molregno>
1578379

> <chembl_id>
CHEMBL2419597

> <canonical_smiles>
COc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12

> <full_mwt>
447.54

> <full_molformula>
C25H29N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13419277

> <pubmed_id>
23981033

> <molregno>
1578378

> <chembl_id>
CHEMBL2419596

> <canonical_smiles>
COc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1

> <full_mwt>
447.54

> <full_molformula>
C25H29N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    5.1828   -6.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6406    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    2.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3509    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
  7 13  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 18  1  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <activity_id>
13419278

> <pubmed_id>
23981033

> <molregno>
1578377

> <chembl_id>
CHEMBL2419595

> <canonical_smiles>
COc1cc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2cn1

> <full_mwt>
447.54

> <full_molformula>
C25H29N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    2.5524   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4133   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
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  7  8  1  0
  8  9  1  0
  9 10  1  0
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 14  9  1  0
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 17 18  2  0
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 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
  9 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30  7  1  0
 30 31  2  0
 31  5  1  0
M  END
> <activity_id>
13419279

> <pubmed_id>
23981033

> <molregno>
1578376

> <chembl_id>
CHEMBL2419594

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cnc4c(Cl)c[nH]c4c3)CC1)C2

> <full_mwt>
440.94

> <full_molformula>
C22H25ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    2.5524   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 14  9  1  0
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 15 17  1  0
 17 18  2  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
  9 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30  7  1  0
 30 31  2  0
 31  5  1  0
M  END
> <activity_id>
13419280

> <pubmed_id>
23981033

> <molregno>
1578375

> <chembl_id>
CHEMBL2419593

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4c(Cl)c[nH]c4c3)CC1)C2

> <full_mwt>
439.95

> <full_molformula>
C23H26ClN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.7524   -4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
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 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
  9 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30  7  1  0
 30 31  2  0
 31  5  1  0
M  END
> <activity_id>
13419281

> <pubmed_id>
23981033

> <molregno>
1578374

> <chembl_id>
CHEMBL2419592

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]cc(Cl)c4c3)CC1)C2

> <full_mwt>
439.95

> <full_molformula>
C23H26ClN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5453    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 25 20  1  0
 25 26  2  0
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  9 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30  7  1  0
 30 31  2  0
 31  5  1  0
M  END
> <activity_id>
13419282

> <pubmed_id>
23981033

> <molregno>
1578373

> <chembl_id>
CHEMBL2419591

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(Cl)c4c3)CC1)C2

> <full_mwt>
440.94

> <full_molformula>
C22H25ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    2.5524   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  2  4  1  0
  2  5  1  0
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  6  7  2  0
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 14  9  1  0
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 31 32  2  0
 31 33  1  0
 33  7  1  0
 33 34  2  0
 34  5  1  0
M  END
> <activity_id>
13419283

> <pubmed_id>
23981033

> <molregno>
1578372

> <chembl_id>
CHEMBL2419590

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(C(F)(F)F)c4c3)CC1)C2

> <full_mwt>
474.49

> <full_molformula>
C23H25F3N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0
 12  7  1  0
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 29 32  1  0
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M  END
> <activity_id>
13419284

> <pubmed_id>
23981033

> <molregno>
1578392

> <chembl_id>
CHEMBL2419610

> <canonical_smiles>
Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4C)cc12

> <full_mwt>
448.57

> <full_molformula>
C25H32N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 27 17  1  0
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 28 29  1  0
 29 30  2  0
 29 31  1  0
 31  4  1  0
 31  7  2  0
M  END
> <activity_id>
13419285

> <pubmed_id>
23981033

> <molregno>
1578391

> <chembl_id>
CHEMBL2419609

> <canonical_smiles>
Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)cc12

> <full_mwt>
420.52

> <full_molformula>
C23H28N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   -7.8615   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  4 12  1  0
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 12 14  1  0
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 18 19  1  0
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 25 21  2  0
 25 26  1  0
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 26 28  1  0
 28 17  1  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
13419286

> <pubmed_id>
23981033

> <molregno>
1578390

> <chembl_id>
CHEMBL2419608

> <canonical_smiles>
Cc1[nH]nc2c(C)cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)(C)C)c3C(=O)N4)cc12

> <full_mwt>
434.54

> <full_molformula>
C24H30N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    1.9398  -13.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 13  9  1  0
 12  7  1  0
  7  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 12 13  1  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
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 20 25  1  0
 24 21  1  0
 21 22  2  0
 22 19  1  0
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 27 23  1  0
 21 28  1  0
 26 29  1  0
 16 30  1  0
 16 31  1  0
 31 32  1  0
 16 33  1  0
M  END
> <activity_id>
13419287

> <pubmed_id>
23981033

> <molregno>
1578389

> <chembl_id>
CHEMBL2419607

> <canonical_smiles>
CCC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cc(C)c4[nH]nc(C)c4c3)CC1)C2

> <full_mwt>
448.57

> <full_molformula>
C25H32N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.8408  -13.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 13  9  1  0
 12  7  1  0
  7  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 12 13  1  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
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 16 18  1  0
  4 19  1  0
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 19 21  1  0
 21 22  2  0
 22 27  1  0
 26 23  1  0
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 26 27  2  0
 25 26  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 23 30  1  0
 28 31  1  0
M  END
> <activity_id>
13419288

> <pubmed_id>
23981033

> <molregno>
1578387

> <chembl_id>
CHEMBL2419605

> <canonical_smiles>
Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)C)nc3C(=O)N4)cc12

> <full_mwt>
420.52

> <full_molformula>
C23H28N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   17.0362  -13.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0362  -14.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7415  -14.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
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 13  9  1  0
 12  7  1  0
  7  1  1  0
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 27 24  1  0
 24 25  2  0
 25 22  1  0
 27 28  2  0
 26 27  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 24 31  1  0
 29 32  1  0
M  END
> <activity_id>
13419289

> <pubmed_id>
23981033

> <molregno>
1578386

> <chembl_id>
CHEMBL2419604

> <canonical_smiles>
Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12

> <full_mwt>
434.54

> <full_molformula>
C24H30N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    8.1256  -13.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 13  9  1  0
 12  7  1  0
  7  1  1  0
  1  8  1  0
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 23 28  1  0
 27 24  1  0
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 25 22  1  0
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 26 27  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
M  END
> <activity_id>
13419290

> <pubmed_id>
23981033

> <molregno>
1578385

> <chembl_id>
CHEMBL2419603

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2

> <full_mwt>
406.49

> <full_molformula>
C22H26N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    4.0312  -11.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 23  9  1  0
 22  7  1  0
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M  END
> <activity_id>
13419291

> <pubmed_id>
23981033

> <molregno>
1578384

> <chembl_id>
CHEMBL2419602

> <canonical_smiles>
Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2

> <full_mwt>
375.43

> <full_molformula>
C22H21N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 13  9  1  0
 12  7  1  0
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M  END
> <activity_id>
13419292

> <pubmed_id>
23981033

> <molregno>
1578383

> <chembl_id>
CHEMBL2419601

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2

> <full_mwt>
407.47

> <full_molformula>
C22H25N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13427467

> <pubmed_id>
23859118

> <molregno>
1579427

> <chembl_id>
CHEMBL2420634

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cnc2nccn2c1

> <full_mwt>
478.53

> <full_molformula>
C23H22N6O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0
 12  2  1  0
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 28 24  2  0
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M  END
> <activity_id>
13427468

> <pubmed_id>
23859118

> <molregno>
1579425

> <chembl_id>
CHEMBL2420632

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cnc2nccn2c1

> <full_mwt>
428.42

> <full_molformula>
C20H14F2N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13428666

> <pubmed_id>
23859118

> <molregno>
1579424

> <chembl_id>
CHEMBL2420631

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1ccc2nccn2c1

> <full_mwt>
477.55

> <full_molformula>
C24H23N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 14  9  1  0
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 27 28  1  0
 28 24  2  0
 17 29  1  0
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M  END
> <activity_id>
13428667

> <pubmed_id>
23859118

> <molregno>
1579422

> <chembl_id>
CHEMBL2420629

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1

> <full_mwt>
427.43

> <full_molformula>
C21H15F2N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13428668

> <pubmed_id>
23859118

> <molregno>
1579420

> <chembl_id>
CHEMBL2420627

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2ccncc2s1

> <full_mwt>
476.5

> <full_molformula>
C22H15F3N2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13428669

> <pubmed_id>
23859118

> <molregno>
1579419

> <chembl_id>
CHEMBL2420626

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2ccncc2s1

> <full_mwt>
444.48

> <full_molformula>
C21H14F2N2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
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 29 30  1  0
 29 34  1  0
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 31 32  1  0
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M  END
> <activity_id>
13428670

> <pubmed_id>
23859118

> <molregno>
1579418

> <chembl_id>
CHEMBL2420625

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cc2ccncc2o1

> <full_mwt>
478.53

> <full_molformula>
C24H22N4O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13428671

> <pubmed_id>
23859118

> <molregno>
1579417

> <chembl_id>
CHEMBL2420624

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2ccncc2o1

> <full_mwt>
460.43

> <full_molformula>
C22H15F3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 10  9  1  0
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M  END
> <activity_id>
13428672

> <pubmed_id>
23859118

> <molregno>
1579415

> <chembl_id>
CHEMBL2420622

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cc2cnccc2[nH]1

> <full_mwt>
477.55

> <full_molformula>
C24H23N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 27 28  2  0
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M  END
> <activity_id>
13428673

> <pubmed_id>
23859118

> <molregno>
1579413

> <chembl_id>
CHEMBL2420620

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2cnccc2[nH]1

> <full_mwt>
427.43

> <full_molformula>
C21H15F2N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13428674

> <pubmed_id>
23859118

> <molregno>
1579442

> <chembl_id>
CHEMBL2420649

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2cnccc2[nH]1

> <full_mwt>
459.45

> <full_molformula>
C22H16F3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13428675

> <pubmed_id>
23859118

> <molregno>
573927

> <chembl_id>
CHEMBL566757

> <canonical_smiles>
O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1

> <full_mwt>
391.52

> <full_molformula>
C24H29N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13428676

> <pubmed_id>
23859118

> <molregno>
18696

> <chembl_id>
CHEMBL17289

> <canonical_smiles>
N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1ccncc1

> <full_mwt>
371.87

> <full_molformula>
C19H22ClN5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  2  2  0
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 11  7  1  0
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 27 28  3  0
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M  END
> <activity_id>
13431580

> <pubmed_id>
23837744

> <molregno>
1578218

> <chembl_id>
CHEMBL2419437

> <canonical_smiles>
CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C#N)c1C

> <full_mwt>
364.45

> <full_molformula>
C24H20N4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
13431581

> <pubmed_id>
23837744

> <molregno>
1578221

> <chembl_id>
CHEMBL2419440

> <canonical_smiles>
CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc(C#N)c1C

> <full_mwt>
365.44

> <full_molformula>
C23H19N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
13431582

> <pubmed_id>
23837744

> <molregno>
1578221

> <chembl_id>
CHEMBL2419440

> <canonical_smiles>
CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc(C#N)c1C

> <full_mwt>
365.44

> <full_molformula>
C23H19N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 13 14  1  0
  2  3  1  0
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M  END
> <activity_id>
13431583

> <pubmed_id>
23837744

> <molregno>
1269707

> <chembl_id>
CHEMBL1928737

> <canonical_smiles>
CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cnccc12

> <full_mwt>
376.46

> <full_molformula>
C25H20N4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
13433633

> <pubmed_id>
23867602

> <molregno>
1563998

> <chembl_id>
CHEMBL2387224

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl

> <full_mwt>
350.2

> <full_molformula>
C16H13Cl2N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13435954

> <pubmed_id>
23899614

> <molregno>
1578307

> <chembl_id>
CHEMBL2419525

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)N1Cc2ccncc2C1

> <full_mwt>
484.62

> <full_molformula>
C25H32N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13435955

> <pubmed_id>
23899614

> <molregno>
1578306

> <chembl_id>
CHEMBL2419524

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)C2CCN(C3COC3)CC2)cc1)N1Cc2ccncc2C1

> <full_mwt>
456.57

> <full_molformula>
C23H28N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  7  2  1  0
  2 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 19  1  0
 18 17  1  0
 17 14  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 10 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 10  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <activity_id>
13435956

> <pubmed_id>
23899614

> <molregno>
1578299

> <chembl_id>
CHEMBL2419518

> <canonical_smiles>
CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1

> <full_mwt>
425.51

> <full_molformula>
C21H23N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   19.5793  -14.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3919  -14.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4636  -12.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7  2  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 24  1  0
 23 22  1  0
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 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 13 29  1  0
M  END
> <activity_id>
13435957

> <pubmed_id>
23899614

> <molregno>
1578297

> <chembl_id>
CHEMBL2419516

> <canonical_smiles>
Nc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1

> <full_mwt>
409.47

> <full_molformula>
C20H19N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   15.1382  -13.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4267  -12.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3761  -13.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7866  -14.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5992  -14.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6709  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7  2  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 24  1  0
 23 22  1  0
 22 19  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 13 29  1  0
M  END
> <activity_id>
13435958

> <pubmed_id>
23899614

> <molregno>
1578296

> <chembl_id>
CHEMBL2419515

> <canonical_smiles>
Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1

> <full_mwt>
408.48

> <full_molformula>
C21H20N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   38.3337   -2.4433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.9247   -3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2109   -1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2758   -2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0885   -2.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7  2  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 24  1  0
 23 22  1  0
 22 19  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
13435959

> <pubmed_id>
23899614

> <molregno>
1578286

> <chembl_id>
CHEMBL2419505

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccncc2C1

> <full_mwt>
393.47

> <full_molformula>
C21H19N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  2  1  1  0
  3  1  1  0
  4  2  2  0
  5  1  1  0
  6  5  1  0
  7  5  1  0
  8  2  1  0
 12  9  1  1
 10  4  1  0
 11 25  1  0
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 13  9  1  0
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 15  3  2  0
 16 21  1  0
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 20 13  1  0
 21 20  2  0
 22  9  2  0
 23  8  2  0
 24 14  2  0
 25 18  1  0
 26  8  1  0
 27 14  1  0
  7 28  1  1
 19 29  1  1
 30 31  1  0
 31 32  2  0
 32 20  1  0
 33 19  1  0
  5 34  1  6
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M  END
> <activity_id>
13456313

> <pubmed_id>
24900737

> <molregno>
1583123

> <chembl_id>
CHEMBL2431070

> <canonical_smiles>
CCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12

> <full_mwt>
531.63

> <full_molformula>
C26H33N3O7S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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   -2.0435    6.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    0.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9422    5.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3529    4.4564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -3.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    5.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2385    3.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3771    5.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957    7.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5670    6.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    5.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    8.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    9.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    9.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   10.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -2.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -0.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  1 22  1  0
  2 26  1  0
 28  2  1  0
 15  3  2  0
 18  4  1  6
 19  5  1  0
  5 25  1  0
 19  6  2  0
 25  7  1  0
  7 27  1  0
 27  8  2  0
 12  9  1  0
  9 15  1  0
 16  9  1  0
 10 23  1  0
 24 10  1  0
 10 26  1  0
 26 11  2  0
 11 29  1  0
 13 12  1  0
 12 14  1  0
 13 15  1  0
 13 18  1  0
 14 17  1  0
 14 20  1  6
 17 16  2  0
 16 19  1  0
 18 21  1  0
 23 22  1  0
 22 24  1  0
 27 30  1  0
 29 28  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 13 34  1  6
 12 35  1  1
M  END
> <activity_id>
13456315

> <pubmed_id>
24900737

> <molregno>
1379756

> <chembl_id>
CHEMBL2107486

> <canonical_smiles>
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12

> <full_mwt>
497.64

> <full_molformula>
C22H31N3O6S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4367  -18.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353  -18.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191  -18.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425  -18.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311  -18.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367  -19.3118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114  -19.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240  -20.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381  -19.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148  -19.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248  -20.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765  -20.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865  -21.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729  -21.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543  -17.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782  -18.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515  -19.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736  -18.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418  -18.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489  -17.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794  -17.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8858  -16.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6899  -16.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782  -15.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0269  -15.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744  -16.0323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918  -17.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  3 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  1
  4 16  1  6
  3 17  1  1
  6 18  1  0
 18 19  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
  4  5  1  0
 20 22  1  0
 22 23  2  0
  6  7  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  4  9  1  0
  5 27  1  1
M  END
> <activity_id>
13456341

> <pubmed_id>
24900737

> <molregno>
573120

> <chembl_id>
CHEMBL576981

> <canonical_smiles>
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12

> <full_mwt>
383.5

> <full_molformula>
C16H21N3O4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 38  0  0  1  0  0  0  0  0999 V2000
    1.7667   -4.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -4.3500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -2.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -3.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -3.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -5.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875   -2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -3.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750   -3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -5.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5083   -3.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1125   -2.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -2.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -3.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -3.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  2  0
  5  1  1  0
  6  3  1  0
  7  5  1  0
  8  2  1  0
 12  9  1  6
 10  4  1  0
 11 26  1  0
 12 17  1  0
 13  9  1  0
 14 16  1  0
 15  3  2  0
 16 22  1  0
 17 18  1  0
 18 10  1  6
 19  6  1  0
 20  8  1  0
 21 13  1  0
 22 21  2  0
 23  9  2  0
 24  8  2  0
 25 14  2  0
 26 18  1  0
 27 14  1  0
  7 28  1  1
 19 29  1  1
 30 31  1  0
 31 32  2  0
 32 21  1  0
 33 19  1  0
  5 34  1  6
  6 35  1  1
  6  5  1  0
  7  4  1  0
 11 12  1  0
 30 16  2  0
M  END
> <activity_id>
13456345

> <pubmed_id>
24900737

> <molregno>
304903

> <chembl_id>
CHEMBL1359

> <canonical_smiles>
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12

> <full_mwt>
475.52

> <full_molformula>
C22H25N3O7S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 42 48  0  0  0  0  0  0  0  0999 V2000
   31.2122   -8.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1903   -7.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3758   -8.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9868   -8.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6649   -8.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4330   -7.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6115   -7.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3343   -8.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2756  -11.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2745  -12.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9866  -12.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7004  -12.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6976  -11.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9848  -11.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4129  -12.9941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5623  -12.9951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9825  -10.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6951  -10.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6944   -9.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2708   -9.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2696  -10.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4076   -8.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4070  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1170  -10.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8229   -9.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5310   -9.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2446   -9.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2244   -8.0565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5198   -8.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9450   -8.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9482   -9.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7279   -9.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7228   -8.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8203   -7.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5276   -8.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9229   -9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1000  -10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8771  -10.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4772   -9.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3012   -8.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2646  -10.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5590   -8.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0
 35  2  1  0
  2  3  1  0
  1  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 10 16  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  4  1  0
  4 20  1  0
 20 21  1  0
 17 14  1  6
 19 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  2  0
 27 31  1  0
 30 28  1  0
 28 29  2  0
 29 26  1  0
 30 31  2  0
 31 32  1  0
 32  1  1  0
  1 33  1  0
 33 30  1  0
  3 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 17 41  1  0
 20 42  1  0
M  END
> <activity_id>
13459495

> <pubmed_id>
24900761

> <molregno>
1583301

> <chembl_id>
CHEMBL2431246

> <canonical_smiles>
CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC#Cc2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2

> <full_mwt>
567.64

> <full_molformula>
C33H31F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 42 48  0  0  0  0  0  0  0  0999 V2000
    8.2212   -9.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -9.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918   -9.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -9.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -8.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -7.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2739  -12.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728  -12.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849  -13.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987  -12.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959  -12.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831  -11.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112  -13.2533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606  -13.2543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808  -10.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932  -10.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4059   -9.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053  -10.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169  -10.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248  -10.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5378   -9.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326  -10.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0986  -11.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8736  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4785  -10.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3093  -10.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629  -11.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -9.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0
 35  2  1  0
  2  3  1  0
  1  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 10 16  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  4  1  0
  4 20  1  0
 20 21  1  0
 17 14  1  6
 19 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 31  1  0
 30 28  1  0
 28 29  2  0
 29 26  1  0
 30 31  2  0
 31 32  1  0
 32  1  1  0
  1 33  1  0
 33 30  1  0
  3 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 17 41  1  0
 20 42  1  0
M  END
> <activity_id>
13459497

> <pubmed_id>
24900761

> <molregno>
1583308

> <chembl_id>
CHEMBL2431253

> <canonical_smiles>
CN1C[C@@](C)(c2cc(F)cc(F)c2)N(C/C=C/c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2

> <full_mwt>
569.66

> <full_molformula>
C33H33F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 42 48  0  0  0  0  0  0  0  0999 V2000
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   21.3080   -2.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4928   -2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0861   -2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7642   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7109   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4336   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3749   -5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3738   -6.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0860   -6.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7997   -6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7969   -5.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842   -4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122   -6.4970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6616   -6.4980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5069   -2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0336   -3.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1997   -4.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9746   -4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5795   -4.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4103   -3.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3640   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6583   -2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0
 35  2  1  0
  2  3  1  0
  1  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 10 16  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  4  1  0
  4 20  1  0
 20 21  1  0
 17 14  1  6
 19 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 31  1  0
 30 28  1  0
 28 29  2  0
 29 26  1  0
 30 31  2  0
 31 32  1  0
 32  1  1  0
  1 33  1  0
 33 30  1  0
  3 34  2  0
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 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 17 41  1  0
 20 42  1  0
M  END
> <activity_id>
13459499

> <pubmed_id>
24900761

> <molregno>
1583306

> <chembl_id>
CHEMBL2431251

> <canonical_smiles>
CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CCCc2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2

> <full_mwt>
571.67

> <full_molformula>
C33H35F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 43 49  0  0  0  0  0  0  0  0999 V2000
   12.1975   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1784   -8.0697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6051   -5.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8947   -5.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0362   -5.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7526   -4.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1804   -5.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8981   -5.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3562   -5.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3649   -4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6083   -8.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221   -6.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1478   -4.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9427   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1799   -6.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3864   -5.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1803   -4.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8936   -6.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1420   -5.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8988   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  1  0
 35 26  1  0
 31  9  1  6
 22  8  1  0
 32  6  2  0
 27 23  2  0
 40 36  1  0
 32 16  1  0
 13 24  1  0
  4  3  1  0
 36 11  2  0
 37 12  1  0
 20 17  1  0
 31 20  1  0
 25 24  1  6
 34 39  2  0
  5 32  1  0
 28 35  1  0
 10 31  1  0
 36  2  1  0
 29 41  1  0
  8 25  1  0
 21 13  2  0
 25 37  1  0
 11 21  1  0
 23 38  1  0
 41 14  1  0
 24 40  2  0
 10 18  2  0
 41  9  2  0
 14 10  1  0
  1 15  1  0
 38 29  2  0
 33 31  1  0
 22 28  1  0
 17  3  2  0
 26  1  1  0
 12 28  1  0
 16  7  1  0
 17 34  1  0
  7  4  2  0
 39  7  1  0
 37  5  1  0
 15 28  1  0
 12 30  2  0
  9 27  1  0
  3 33  1  0
 22 42  1  0
 25 43  1  0
M  END
> <activity_id>
13459501

> <pubmed_id>
24900761

> <molregno>
1583303

> <chembl_id>
CHEMBL2431248

> <canonical_smiles>
CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2

> <full_mwt>
585.66

> <full_molformula>
C33H33F2N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
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   31.4795   -8.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1058   -8.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3988  -11.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3976  -12.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1057  -12.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8153  -12.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8125  -11.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1039  -10.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5237  -12.4608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6896  -12.4619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3466  -10.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3406   -8.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6365   -8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0535   -8.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0497   -9.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8231   -9.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8294   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9334   -7.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6214   -9.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0162   -9.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1822  -10.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9530  -10.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5579  -10.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3887   -9.3114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5199   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3123   -7.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6863   -8.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3878  -10.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0
 32  2  1  0
  2  3  1  0
  1  3  1  1
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  6 12  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15  4  1  0
  4 16  1  0
 16 17  1  0
 13 10  1  6
 15 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  2  0
 24 28  1  0
 27 25  1  0
 25 26  2  0
 26 23  1  0
 27 28  2  0
 28 29  1  0
 29  1  1  0
  1 30  1  0
 30 27  1  0
  3 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
  4 38  1  0
  4 39  1  0
 16 40  1  0
 13 41  1  0
M  END
> <activity_id>
13459502

> <pubmed_id>
24900761

> <molregno>
1583302

> <chembl_id>
CHEMBL2431247

> <canonical_smiles>
CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C1(C)C

> <full_mwt>
559.62

> <full_molformula>
C31H31F2N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 40 45  0  0  0  0  0  0  0  0999 V2000
   19.9012   -9.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8829   -8.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0718   -8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6982   -8.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9911  -11.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900  -12.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6980  -12.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4077  -12.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4048  -11.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6962  -11.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1160  -12.6548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2819  -12.6558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6938  -10.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4021   -9.7922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4017   -8.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9863   -8.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1107   -8.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1101  -10.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8176   -9.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5255  -10.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6459   -8.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6420   -9.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4154  -10.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4217   -8.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5257   -7.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2137   -9.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6085   -9.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7746  -10.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5454  -10.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1503  -10.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9811   -9.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1122   -7.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9046   -7.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2786   -8.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0
 32  2  1  0
  2  3  1  0
  1  3  1  1
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  6 12  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15  4  1  0
  4 16  1  0
 16 17  1  0
 13 10  1  6
 15 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  2  0
 24 28  1  0
 27 25  1  0
 25 26  2  0
 26 23  1  0
 27 28  2  0
 28 29  1  0
 29  1  1  0
  1 30  1  0
 30 27  1  0
  3 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
  4 38  1  0
  4 39  1  0
 16 40  1  0
M  END
> <activity_id>
13459503

> <pubmed_id>
24900761

> <molregno>
1583311

> <chembl_id>
CHEMBL2431256

> <canonical_smiles>
CN1C[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C1(C)C

> <full_mwt>
545.59

> <full_molformula>
C30H29F2N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 41 47  0  0  0  0  0  0  0  0999 V2000
    2.7633   -8.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -8.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -7.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -7.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -7.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -6.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   -6.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -7.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -9.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -9.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -9.0118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3637   -8.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4969   -8.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -9.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -9.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0320   -9.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -9.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7032  -10.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824  -10.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -9.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -7.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756  -11.8893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404  -11.8950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -7.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  6
  4  5  1  0
 12 20  1  0
  1 33  1  6
 20 21  1  0
 21 22  1  0
 32  2  1  0
 22 23  1  0
  2  3  1  0
 21 24  2  0
  9  4  1  0
 23 25  2  0
 25 29  1  0
 10 11  1  0
 28 26  1  0
 11 12  1  0
 26 27  2  0
 27 23  1  0
 28 29  2  0
 12 13  1  0
 13  4  1  0
  3  1  1  0
  5  6  1  0
 29 30  1  0
 30  1  1  0
  1 31  1  0
 31 28  1  0
 14 15  2  0
  6  7  1  0
 32 33  2  0
 15 16  1  0
 33 34  1  0
  7  8  1  0
 34 35  2  0
 16 17  2  0
 35 36  1  0
  8  4  1  0
 36 37  2  0
 37 32  1  0
 17 18  1  0
  3 38  2  0
  9 10  1  0
 18 39  1  0
 18 19  2  0
 16 40  1  0
 19 14  1  0
 13 41  2  0
M  END
> <activity_id>
13459504

> <pubmed_id>
24900761

> <molregno>
1250535

> <chembl_id>
CHEMBL1910936

> <canonical_smiles>
O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21

> <full_mwt>
557.6

> <full_molformula>
C31H29F2N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.4004   -7.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -8.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246   -7.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -6.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -8.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246   -8.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -8.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -9.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -9.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -9.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291   -8.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8523   -9.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141   -8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  7  1  0
  6  3  1  0
  3  4  2  0
  2  5  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
M  END
> <activity_id>
13475182

> <pubmed_id>
24042009

> <molregno>
1586104

> <chembl_id>
CHEMBL2436949

> <canonical_smiles>
O=c1[nH]ccc2c(NC3CCCC3)ncnc12

> <full_mwt>
230.27

> <full_molformula>
C12H14N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    4.3161   -4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
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 16 17  1  0
 17 13  1  0
 18 19  3  0
 17 18  1  1
  9 20  1  0
 20 21  1  0
M  END
> <activity_id>
13475248

> <pubmed_id>
24042009

> <molregno>
1586099

> <chembl_id>
CHEMBL2436945

> <canonical_smiles>
CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1

> <full_mwt>
283.34

> <full_molformula>
C15H17N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  4  1  0
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M  END
> <activity_id>
13475250

> <pubmed_id>
24042009

> <molregno>
1586098

> <chembl_id>
CHEMBL2436944

> <canonical_smiles>
N#C[C@H]1CCC[C@H]1Nc1nc(-c2cn[nH]c2)nc2c(=O)[nH]ccc12

> <full_mwt>
321.34

> <full_molformula>
C16H15N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 10  6  2  0
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 26 14  1  0
M  END
> <activity_id>
13500200

> <pubmed_id>
24094816

> <molregno>
1589020

> <chembl_id>
CHEMBL2442495

> <canonical_smiles>
Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1

> <full_mwt>
361.43

> <full_molformula>
C20H15N3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0
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 10  6  2  0
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 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  4 18  1  0
 19 24  1  0
M  END
> <activity_id>
13500201

> <pubmed_id>
24094816

> <molregno>
1589015

> <chembl_id>
CHEMBL2442490

> <canonical_smiles>
O=C(O)c1csc(-n2nc(-c3ccccc3O)cc2C(F)(F)F)n1

> <full_mwt>
355.3

> <full_molformula>
C14H8F3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0
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M  END
> <activity_id>
13826015

> <pubmed_id>
24102193

> <molregno>
1603550

> <chembl_id>
CHEMBL3086086

> <canonical_smiles>
CNc1cc(-c2cccnc2Oc2ccc(Nc3nc4ccc(F)c(F)c4[nH]3)cc2)ccn1

> <full_mwt>
444.45

> <full_molformula>
C24H18F2N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13835695

> <pubmed_id>
24157365

> <molregno>
1603490

> <chembl_id>
CHEMBL3086027

> <canonical_smiles>
Cc1cn(-c2ccc(CNS(=O)(=O)c3cc(F)ccc3F)cc2)c(C)n1

> <full_mwt>
377.42

> <full_molformula>
C18H17F2N3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   40.2905  -14.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.4086  -18.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5968  -19.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4000  -18.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  1
 12 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20  1  1  0
  1 23  1  0
 17 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 23 30  1  0
 30 31  1  0
 31 32  1  0
 32 23  1  0
M  END
> <activity_id>
13840786

> <pubmed_id>
24239482

> <molregno>
1605947

> <chembl_id>
CHEMBL3091585

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCOCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1

> <full_mwt>
462.53

> <full_molformula>
C21H26N4O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  1
 12 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20  1  1  0
  1 23  1  0
 17 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 23  1  0
 31 30  1  0
 23 31  1  0
M  END
> <activity_id>
13840787

> <pubmed_id>
24239482

> <molregno>
1605946

> <chembl_id>
CHEMBL3091584

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCOCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1

> <full_mwt>
448.5

> <full_molformula>
C20H24N4O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   39.4000  -18.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  1
 12 18  1  0
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 20 21  1  0
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 22 18  1  0
 20  1  1  0
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 17 24  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 23 30  1  0
 30 31  1  0
 31 32  1  0
 32 23  1  0
M  END
> <activity_id>
13840788

> <pubmed_id>
24239482

> <molregno>
1605945

> <chembl_id>
CHEMBL3091583

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1

> <full_mwt>
460.56

> <full_molformula>
C22H28N4O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   27.8284  -19.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  1
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 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20  1  1  0
  1 23  1  0
 17 24  1  0
 24 25  1  0
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 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 23  1  0
 31 30  1  0
 23 31  1  0
M  END
> <activity_id>
13840789

> <pubmed_id>
24239482

> <molregno>
1605944

> <chembl_id>
CHEMBL3091582

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1

> <full_mwt>
446.53

> <full_molformula>
C21H26N4O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   33.4589  -18.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
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 18 19  1  0
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 20  1  1  0
  1 23  1  0
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 28 24  1  0
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 29 30  1  0
 30 31  1  0
 31 23  1  0
M  END
> <activity_id>
13840790

> <pubmed_id>
24239482

> <molregno>
1605943

> <chembl_id>
CHEMBL3091581

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1

> <full_mwt>
446.53

> <full_molformula>
C21H26N4O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   32.6177  -18.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  1
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 20 21  1  0
 21 22  2  0
 22 18  1  0
 20  1  1  0
  1 23  1  0
 17 24  1  0
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 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 29 23  1  0
 30 29  1  0
 23 30  1  0
M  END
> <activity_id>
13840791

> <pubmed_id>
24239482

> <molregno>
1605942

> <chembl_id>
CHEMBL3091580

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1

> <full_mwt>
432.5

> <full_molformula>
C20H24N4O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   19.8456  -18.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  7  9  2  0
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 20 21  1  0
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  9 26  1  0
 26 27  1  0
 27 28  1  0
 22 29  1  0
 28 30  1  0
 30 31  3  0
M  END
> <activity_id>
13842765

> <pubmed_id>
24210503

> <molregno>
1607511

> <chembl_id>
CHEMBL3093133

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(CCCC#N)=C2c1cc(OC)c(OC)c(OC)c1

> <full_mwt>
423.51

> <full_molformula>
C25H29NO5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 17  9  1  0
 11 26  1  0
 16 29  1  0
 18 13  1  0
 15  7  1  0
 17 30  1  0
 19  8  1  0
 22 12  1  0
 12 14  2  0
  4 10  3  0
  9  6  1  0
 13 27  1  0
 25 20  1  0
  3 28  1  0
 23 19  1  0
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 26 23  2  0
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 21 29  1  0
 29 22  2  0
 18 16  2  0
  2  5  1  0
 21  2  2  0
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 14 18  1  0
 12 25  1  0
 19 17  2  0
 30 21  1  0
 30 11  2  0
 23  3  1  0
  6  5  1  0
 14  1  1  0
M  END
> <activity_id>
13842766

> <pubmed_id>
24210503

> <molregno>
1607515

> <chembl_id>
CHEMBL3093137

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(CCC#N)=C2c1cc(OC)c(OC)c(OC)c1

> <full_mwt>
409.48

> <full_molformula>
C24H27NO5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
M  END
> <activity_id>
13842767

> <pubmed_id>
24210503

> <molregno>
1607518

> <chembl_id>
CHEMBL3093140

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(CC(O)CO)=C2c1cc(OC)c(OC)c(OC)c1

> <full_mwt>
430.5

> <full_molformula>
C24H30O7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13842768

> <pubmed_id>
24210503

> <molregno>
1607520

> <chembl_id>
CHEMBL3093142

> <canonical_smiles>
CCC1=C(c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)c(O)c2CCC1

> <full_mwt>
384.47

> <full_molformula>
C23H28O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 25 26  1  0
  9 27  1  0
M  END
> <activity_id>
13842769

> <pubmed_id>
24210503

> <molregno>
1607521

> <chembl_id>
CHEMBL3093143

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(C)=C2c1cc(OC)c(OC)c(OC)c1

> <full_mwt>
370.45

> <full_molformula>
C22H26O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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  2  1  2  0
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M  END
> <activity_id>
13842770

> <pubmed_id>
24210503

> <molregno>
14440

> <chembl_id>
CHEMBL107

> <canonical_smiles>
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2

> <full_mwt>
399.44

> <full_molformula>
C22H25NO6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13845446

> <pubmed_id>
24252546

> <molregno>
1606497

> <chembl_id>
CHEMBL3092130

> <canonical_smiles>
Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1

> <full_mwt>
362.41

> <full_molformula>
C19H14N4O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13845447

> <pubmed_id>
24252546

> <molregno>
1589020

> <chembl_id>
CHEMBL2442495

> <canonical_smiles>
Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1

> <full_mwt>
361.43

> <full_molformula>
C20H15N3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  2 22  1  0
M  END
> <activity_id>
13851542

> <pubmed_id>
24139941

> <molregno>
6579

> <chembl_id>
CHEMBL76

> <canonical_smiles>
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12

> <full_mwt>
319.88

> <full_molformula>
C18H26ClN3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  6  1  1  0
M  END
> <activity_id>
13851631

> <pubmed_id>
24139941

> <molregno>
258556

> <chembl_id>
CHEMBL154716

> <canonical_smiles>
O=C1/C(=C/c2ccccc2)CNC/C1=C\c1ccccc1

> <full_mwt>
275.35

> <full_molformula>
C19H17NO

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0
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 25 26  1  0
 11 12  1  0
 21 27  1  6
 11 13  1  0
M  END
> <activity_id>
13851647

> <pubmed_id>
24139941

> <molregno>
303542

> <chembl_id>
CHEMBL172

> <canonical_smiles>
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1

> <full_mwt>
378.32

> <full_molformula>
C17H16F6N2O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  5  7  1  0
 14 15  1  0
  3  4  2  0
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 16 17  1  0
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 17 18  2  0
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 20 15  1  0
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 13 21  2  0
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 25 26  2  0
 25 27  1  0
 18 25  1  0
M  CHG  4  22   1  24  -1  25   1  27  -1
M  END
> <activity_id>
13851648

> <pubmed_id>
24139941

> <molregno>
258648

> <chembl_id>
CHEMBL348877

> <canonical_smiles>
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1

> <full_mwt>
365.35

> <full_molformula>
C19H15N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865887

> <pubmed_id>
24332858

> <molregno>
581814

> <chembl_id>
CHEMBL1751

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865888

> <pubmed_id>
24332858

> <molregno>
1609330

> <chembl_id>
CHEMBL3098560

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  5 14  1  0
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  9 26  1  0
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 63 65  1  0
 63 66  1  0
M  END
> <activity_id>
13865889

> <pubmed_id>
24332858

> <molregno>
1609317

> <chembl_id>
CHEMBL3098547

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 61 62  1  0
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M  END
> <activity_id>
13865890

> <pubmed_id>
24332858

> <molregno>
8062

> <chembl_id>
CHEMBL428647

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865891

> <pubmed_id>
24332858

> <molregno>
581814

> <chembl_id>
CHEMBL1751

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865892

> <pubmed_id>
24332858

> <molregno>
1609330

> <chembl_id>
CHEMBL3098560

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865893

> <pubmed_id>
24332858

> <molregno>
1609317

> <chembl_id>
CHEMBL3098547

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865894

> <pubmed_id>
24332858

> <molregno>
8062

> <chembl_id>
CHEMBL428647

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865899

> <pubmed_id>
24332858

> <molregno>
581814

> <chembl_id>
CHEMBL1751

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865900

> <pubmed_id>
24332858

> <molregno>
1609330

> <chembl_id>
CHEMBL3098560

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865901

> <pubmed_id>
24332858

> <molregno>
1609317

> <chembl_id>
CHEMBL3098547

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865902

> <pubmed_id>
24332858

> <molregno>
8062

> <chembl_id>
CHEMBL428647

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865903

> <pubmed_id>
24332858

> <molregno>
581814

> <chembl_id>
CHEMBL1751

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 67 69  1  0
 67 70  1  0
M  END
> <activity_id>
13865904

> <pubmed_id>
24332858

> <molregno>
1609330

> <chembl_id>
CHEMBL3098560

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

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M  END
> <activity_id>
13865905

> <pubmed_id>
24332858

> <molregno>
1609317

> <chembl_id>
CHEMBL3098547

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865906

> <pubmed_id>
24332858

> <molregno>
8062

> <chembl_id>
CHEMBL428647

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865911

> <pubmed_id>
24332858

> <molregno>
581814

> <chembl_id>
CHEMBL1751

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865912

> <pubmed_id>
24332858

> <molregno>
1609330

> <chembl_id>
CHEMBL3098560

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865913

> <pubmed_id>
24332858

> <molregno>
1609317

> <chembl_id>
CHEMBL3098547

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865914

> <pubmed_id>
24332858

> <molregno>
8062

> <chembl_id>
CHEMBL428647

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865915

> <pubmed_id>
24332858

> <molregno>
581814

> <chembl_id>
CHEMBL1751

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865916

> <pubmed_id>
24332858

> <molregno>
1609330

> <chembl_id>
CHEMBL3098560

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 63 65  1  0
 63 66  1  0
M  END
> <activity_id>
13865917

> <pubmed_id>
24332858

> <molregno>
1609317

> <chembl_id>
CHEMBL3098547

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 61 62  1  0
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M  END
> <activity_id>
13865918

> <pubmed_id>
24332858

> <molregno>
8062

> <chembl_id>
CHEMBL428647

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 27 10  1  0
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M  END
> <activity_id>
13865923

> <pubmed_id>
24332858

> <molregno>
581814

> <chembl_id>
CHEMBL1751

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 70 76  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13865924

> <pubmed_id>
24332858

> <molregno>
1609330

> <chembl_id>
CHEMBL3098560

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865925

> <pubmed_id>
24332858

> <molregno>
1609317

> <chembl_id>
CHEMBL3098547

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865926

> <pubmed_id>
24332858

> <molregno>
8062

> <chembl_id>
CHEMBL428647

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865927

> <pubmed_id>
24332858

> <molregno>
581814

> <chembl_id>
CHEMBL1751

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865928

> <pubmed_id>
24332858

> <molregno>
1609330

> <chembl_id>
CHEMBL3098560

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865929

> <pubmed_id>
24332858

> <molregno>
1609317

> <chembl_id>
CHEMBL3098547

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865930

> <pubmed_id>
24332858

> <molregno>
8062

> <chembl_id>
CHEMBL428647

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 30 31  1  0
 31 32  1  6
M  END
> <activity_id>
13890659

> <pubmed_id>
24900776

> <molregno>
1614536

> <chembl_id>
CHEMBL3109337

> <canonical_smiles>
COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1

> <full_mwt>
436.49

> <full_molformula>
C24H25FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  9 10  2  0
 10  5  1  0
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  1 12  1  0
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 26 31  1  0
 27 28  1  0
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 29 30  1  0
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 31 32  1  1
M  END
> <activity_id>
13890660

> <pubmed_id>
24900776

> <molregno>
1614555

> <chembl_id>
CHEMBL3109356

> <canonical_smiles>
COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1

> <full_mwt>
436.49

> <full_molformula>
C24H25FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0
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 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
M  END
> <activity_id>
13890661

> <pubmed_id>
24900776

> <molregno>
1614536

> <chembl_id>
CHEMBL3109337

> <canonical_smiles>
COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1

> <full_mwt>
436.49

> <full_molformula>
C24H25FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   15.7655   -5.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6069   -4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8973   -3.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1872   -4.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9020   -5.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  1 12  1  0
 13 14  1  0
 12 13  2  0
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 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
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 23 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
13890662

> <pubmed_id>
24900776

> <molregno>
1614539

> <chembl_id>
CHEMBL3109340

> <canonical_smiles>
COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1

> <full_mwt>
418.5

> <full_molformula>
C24H26N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0736   -8.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7194   -5.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5457   -5.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748   -4.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  2  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  5 12  1  0
  3 17  1  0
 15 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <activity_id>
13893972

> <pubmed_id>
24215237

> <molregno>
1614988

> <chembl_id>
CHEMBL3109785

> <canonical_smiles>
CC(=O)NC[C@@H]1CC(c2ccc(N3CCCC3)c(F)c2)=NO1

> <full_mwt>
305.35

> <full_molformula>
C16H20FN3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   13.6539   -4.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9694   -5.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9686   -6.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5138   -5.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858   -4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237   -6.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5024   -6.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6596   -7.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  1
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 22 27  1  0
M  END
> <activity_id>
13893985

> <pubmed_id>
24215237

> <molregno>
1615000

> <chembl_id>
CHEMBL3108791

> <canonical_smiles>
CC(C)S(=O)(=O)NC[C@@H]1CC(c2ccc(-c3ccccc3C#N)c(F)c2)=NO1

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.8289   -5.6935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0932   -5.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1114   -6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6523   -5.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279   -4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7312   -8.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327   -7.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 22 27  1  0
M  END
> <activity_id>
13893986

> <pubmed_id>
24215237

> <molregno>
1614999

> <chembl_id>
CHEMBL3109796

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3ccccc3C#N)c(F)c2)=NO1

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4831   -5.2227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7473   -4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7657   -5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064   -5.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6820   -4.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1051   -5.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3910  -11.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -12.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 25 27  1  0
M  END
> <activity_id>
13893987

> <pubmed_id>
24215237

> <molregno>
1614998

> <chembl_id>
CHEMBL3109795

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3cccc(C#N)c3)c(F)c2)=NO1

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   12.7445   -4.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7625   -5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3033   -5.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6788   -4.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1022   -5.9631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3827   -8.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686   -9.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676  -10.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866  -10.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0978  -10.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506  -10.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365  -10.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 24 27  1  0
M  END
> <activity_id>
13893988

> <pubmed_id>
24215237

> <molregno>
1614997

> <chembl_id>
CHEMBL3109794

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3ccc(C#N)cc3)c(F)c2)=NO1

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    8.0995  -10.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235  -10.1786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 17 20  1  0
 16 26  1  0
M  END
> <activity_id>
13893989

> <pubmed_id>
24215237

> <molregno>
1614996

> <chembl_id>
CHEMBL3109793

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3cccnc3)c(F)c2)=NO1

> <full_mwt>
377.44

> <full_molformula>
C18H20FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   13.8477   -2.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566   -3.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7158   -3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0914   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1031   -6.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0218   -8.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9325   -8.3334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 24  1  0
 17 20  1  0
 11 14  1  0
 13  8  1  1
  7  8  1  0
 22 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 16 29  1  0
M  END
> <activity_id>
13893991

> <pubmed_id>
24215237

> <molregno>
1614994

> <chembl_id>
CHEMBL3109791

> <canonical_smiles>
CC(=O)N[C@H]1CCN(c2ccc(C3=NO[C@H](CNS(=O)(=O)C(C)C)C3)cc2F)C1

> <full_mwt>
426.51

> <full_molformula>
C19H27FN4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   17.2705   -3.6360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1127   -7.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3103   -8.6014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
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 23 24  1  0
 20 24  1  0
 17 20  1  0
 16 25  1  0
 11 14  1  0
 13  8  1  1
  7  8  1  0
M  END
> <activity_id>
13893995

> <pubmed_id>
24215237

> <molregno>
1614990

> <chembl_id>
CHEMBL3109787

> <canonical_smiles>
CC(C)S(=O)(=O)NC[C@@H]1CC(c2ccc(N3CCCC3)c(F)c2)=NO1

> <full_mwt>
369.46

> <full_molformula>
C17H24FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.4493  -10.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8618  -11.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  9 19  1  0
 10 20  2  0
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 22 23  1  0
 23 24  2  0
 24 10  1  0
 24 25  1  0
 26 19  1  0
 27 26  1  0
 19 27  1  0
M  END
> <activity_id>
13931282

> <pubmed_id>
24392688

> <molregno>
1621548

> <chembl_id>
CHEMBL3122219

> <canonical_smiles>
Cc1ccncc1-c1nn(C2CC2)c2nc(OCc3ccccn3)cnc12

> <full_mwt>
358.41

> <full_molformula>
C20H18N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   11.8987   -2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8319   -4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
13931283

> <pubmed_id>
24392688

> <molregno>
1621547

> <chembl_id>
CHEMBL3122218

> <canonical_smiles>
CCn1nc(-c2cnccc2C)c2ncc(OCc3ccccn3)nc21

> <full_mwt>
346.39

> <full_molformula>
C19H18N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13931284

> <pubmed_id>
24392688

> <molregno>
1621546

> <chembl_id>
CHEMBL3122217

> <canonical_smiles>
Cc1c(-c2nn(C)c3nc(OCc4ccccn4)cnc23)cnn1C

> <full_mwt>
335.37

> <full_molformula>
C17H17N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13931285

> <pubmed_id>
24392688

> <molregno>
1621545

> <chembl_id>
CHEMBL3122216

> <canonical_smiles>
Cc1ccnnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <full_mwt>
333.36

> <full_molformula>
C17H15N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13931286

> <pubmed_id>
24392688

> <molregno>
1621544

> <chembl_id>
CHEMBL3122215

> <canonical_smiles>
Cc1c(Cl)cncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <full_mwt>
366.81

> <full_molformula>
C18H15ClN6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13931287

> <pubmed_id>
24392688

> <molregno>
1621543

> <chembl_id>
CHEMBL3122214

> <canonical_smiles>
Cn1nc(-c2ncccc2OC(F)F)c2ncc(OCc3ccccn3)nc21

> <full_mwt>
384.35

> <full_molformula>
C18H14F2N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13931288

> <pubmed_id>
24392688

> <molregno>
1621542

> <chembl_id>
CHEMBL3122213

> <canonical_smiles>
Cn1nc(-c2cnccc2C(F)(F)F)c2ncc(OCc3ccccn3)nc21

> <full_mwt>
386.34

> <full_molformula>
C18H13F3N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13931289

> <pubmed_id>
24392688

> <molregno>
1621541

> <chembl_id>
CHEMBL3122212

> <canonical_smiles>
Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <full_mwt>
332.37

> <full_molformula>
C18H16N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13931290

> <pubmed_id>
24392688

> <molregno>
1621540

> <chembl_id>
CHEMBL3122211

> <canonical_smiles>
Cc1cccnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <full_mwt>
332.37

> <full_molformula>
C18H16N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13931291

> <pubmed_id>
24392688

> <molregno>
1621539

> <chembl_id>
CHEMBL3122210

> <canonical_smiles>
Cn1nc(-c2cccnc2)c2ncc(OCc3ccccn3)nc21

> <full_mwt>
318.34

> <full_molformula>
C17H14N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931292

> <pubmed_id>
24392688

> <molregno>
1621538

> <chembl_id>
CHEMBL3122209

> <canonical_smiles>
Cn1nc(-c2cccnc2)c2ccc(OCc3ccccn3)nc21

> <full_mwt>
317.35

> <full_molformula>
C18H15N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931293

> <pubmed_id>
24392688

> <molregno>
1621537

> <chembl_id>
CHEMBL3122208

> <canonical_smiles>
Cn1nc(-c2ccccn2)c2ccc(OCc3ccccn3)nc21

> <full_mwt>
317.35

> <full_molformula>
C18H15N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13931294

> <pubmed_id>
24392688

> <molregno>
1621536

> <chembl_id>
CHEMBL3122207

> <canonical_smiles>
Cn1nc(-c2ccccc2)c2ccc(OCc3ccccn3)nc21

> <full_mwt>
316.36

> <full_molformula>
C19H16N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13931295

> <pubmed_id>
24392688

> <molregno>
1621535

> <chembl_id>
CHEMBL3122206

> <canonical_smiles>
CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)cnc12

> <full_mwt>
340.39

> <full_molformula>
C17H20N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13931296

> <pubmed_id>
24392688

> <molregno>
1621554

> <chembl_id>
CHEMBL3122225

> <canonical_smiles>
C[C@@H]1CCCN1C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12

> <full_mwt>
351.41

> <full_molformula>
C19H21N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931297

> <pubmed_id>
24392688

> <molregno>
1621550

> <chembl_id>
CHEMBL3122221

> <canonical_smiles>
CCC(C)NC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12

> <full_mwt>
353.43

> <full_molformula>
C19H23N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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M  END
> <activity_id>
13941108

> <pubmed_id>
24432870

> <molregno>
1624673

> <chembl_id>
CHEMBL3128042

> <canonical_smiles>
COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1

> <full_mwt>
406.49

> <full_molformula>
C22H26N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0
  1  6  2  0
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  8 10  1  0
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M  END
> <activity_id>
13941250

> <pubmed_id>
24432909

> <molregno>
1624701

> <chembl_id>
CHEMBL3128069

> <canonical_smiles>
Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
470.53

> <full_molformula>
C22H23FN6O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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  1  6  2  0
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 29 30  1  6
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M  END
> <activity_id>
13941251

> <pubmed_id>
24432909

> <molregno>
1624700

> <chembl_id>
CHEMBL3124972

> <canonical_smiles>
Cc1nc([C@@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
470.53

> <full_molformula>
C22H23FN6O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13941252

> <pubmed_id>
24432909

> <molregno>
1624699

> <chembl_id>
CHEMBL3128068

> <canonical_smiles>
Cc1nc(C2(O)CCS(=O)(=O)C2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
530.61

> <full_molformula>
C23H23FN6O4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13941253

> <pubmed_id>
24432909

> <molregno>
1624698

> <chembl_id>
CHEMBL3128067

> <canonical_smiles>
Cc1nc(C2(O)CCOC2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
482.54

> <full_molformula>
C23H23FN6O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   19.7665  -20.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1664  -18.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0
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 23 18  1  0
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 13  1  1  0
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M  END
> <activity_id>
13941254

> <pubmed_id>
24432909

> <molregno>
1624697

> <chembl_id>
CHEMBL3128066

> <canonical_smiles>
Cc1nc(C2(O)CN(C)C2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
481.56

> <full_molformula>
C23H24FN7O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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  2  3  2  0
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  1  6  2  0
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 26 27  2  0
 27 23  1  0
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M  END
> <activity_id>
13941255

> <pubmed_id>
24432909

> <molregno>
1624696

> <chembl_id>
CHEMBL3128065

> <canonical_smiles>
Cc1nccn1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
379.4

> <full_molformula>
C19H18FN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
13941256

> <pubmed_id>
24432909

> <molregno>
1624695

> <chembl_id>
CHEMBL3128064

> <canonical_smiles>
Cc1nc(C(C)(C)O)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
454.53

> <full_molformula>
C22H23FN6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13941257

> <pubmed_id>
24432909

> <molregno>
1624694

> <chembl_id>
CHEMBL3128063

> <canonical_smiles>
Cc1nc(C(C)(C)O)ccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
448.5

> <full_molformula>
C24H25FN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 17 19  1  0
  2 16  1  0
M  END
> <activity_id>
13941258

> <pubmed_id>
24432909

> <molregno>
1624693

> <chembl_id>
CHEMBL3128062

> <canonical_smiles>
COc1ncncc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
407.41

> <full_molformula>
C20H18FN7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13941259

> <pubmed_id>
24432909

> <molregno>
1624692

> <chembl_id>
CHEMBL3128061

> <canonical_smiles>
COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
406.42

> <full_molformula>
C21H19FN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13941260

> <pubmed_id>
24432909

> <molregno>
1624691

> <chembl_id>
CHEMBL3128060

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cnnn2C)cnc1N)c1cc(F)ccc1-n1nccn1

> <full_mwt>
380.39

> <full_molformula>
C18H17FN8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13941261

> <pubmed_id>
24432909

> <molregno>
1624690

> <chembl_id>
CHEMBL3128059

> <canonical_smiles>
C[C@@H](Oc1cc(-c2ccnn2C)cnc1N)c1cc(F)ccc1-n1nccn1

> <full_mwt>
379.4

> <full_molformula>
C19H18FN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13941262

> <pubmed_id>
24432909

> <molregno>
1624689

> <chembl_id>
CHEMBL3128058

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cn(C)nc2C#N)cnc1N)c1cc(F)ccc1-n1nccn1

> <full_mwt>
404.41

> <full_molformula>
C20H17FN8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 26 27  2  0
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 23 29  1  0
  4 26  1  0
M  END
> <activity_id>
13941263

> <pubmed_id>
24432909

> <molregno>
1624707

> <chembl_id>
CHEMBL3128075

> <canonical_smiles>
Cc1nn(C)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
393.43

> <full_molformula>
C20H20FN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 28 24  1  0
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M  END
> <activity_id>
13941264

> <pubmed_id>
24432909

> <molregno>
1624706

> <chembl_id>
CHEMBL3128074

> <canonical_smiles>
Cc1n[nH]cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <full_mwt>
379.4

> <full_molformula>
C19H18FN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 13  3  1  0
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 22  6  1  1
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M  END
> <activity_id>
13941265

> <pubmed_id>
24432909

> <molregno>
1624705

> <chembl_id>
CHEMBL3128073

> <canonical_smiles>
COc1ccc(F)cc1[C@@H](C)Oc1cc(-c2c[nH]nc2C)cnc1N

> <full_mwt>
342.37

> <full_molformula>
C18H19FN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13941266

> <pubmed_id>
24432909

> <molregno>
1624704

> <chembl_id>
CHEMBL3128072

> <canonical_smiles>
Cc1n[nH]cc1-c1cnc(N)c(O[C@@H](C)c2cc(F)ccc2C#N)c1

> <full_mwt>
337.36

> <full_molformula>
C18H16FN5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 18 24  1  0
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M  END
> <activity_id>
13941267

> <pubmed_id>
24432909

> <molregno>
1624703

> <chembl_id>
CHEMBL3128071

> <canonical_smiles>
Cc1n[nH]cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2F)c1

> <full_mwt>
330.34

> <full_molformula>
C17H16F2N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0
 11 12  2  0
  8 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
  8 16  1  0
  4 11  1  0
 20 21  1  1
 19 20  1  0
 22 23  1  0
 23 24  2  0
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 25 26  2  0
 26 27  1  0
 22 27  2  0
 24 28  1  0
 27 29  1  0
 20 22  1  0
  2 19  1  0
M  END
> <activity_id>
13941268

> <pubmed_id>
24432909

> <molregno>
1624702

> <chembl_id>
CHEMBL3128070

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cc(F)ccc1Cl

> <full_mwt>
415.9

> <full_molformula>
C21H23ClFN5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    6.4928    0.4612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
 29 30  1  0
M  END
> <activity_id>
13941269

> <pubmed_id>
24432909

> <molregno>
602271

> <chembl_id>
CHEMBL601719

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl

> <full_mwt>
450.35

> <full_molformula>
C21H22Cl2FN5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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  2  1  1  0
  3 12  2  0
  4  3  1  0
  5  1  1  0
  6  7  2  0
  7 20  1  0
  8  2  1  0
  9  1  2  0
 10  1  2  0
 11 19  2  0
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 13  8  2  0
 14  4  1  0
 15  4  2  0
 16  6  1  0
 17  5  1  0
 18  5  2  0
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 25 13  1  0
 26  8  1  0
 27 28  1  0
 28 26  2  0
 20 23  1  0
 25 27  2  0
  3 11  1  0
M  END
> <activity_id>
13948438

> <pubmed_id>
24397738

> <molregno>
1223

> <chembl_id>
CHEMBL421

> <canonical_smiles>
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O

> <full_mwt>
398.4

> <full_molformula>
C18H14N4O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  9  4  1  0
 10  5  2  0
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 16  2  2  0
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  4 28  1  6
  3  2  1  0
 14  9  1  0
 25 26  2  0
 15 29  1  0
 29 30  1  0
M  END
> <activity_id>
13948439

> <pubmed_id>
24397738

> <molregno>
371655

> <chembl_id>
CHEMBL1436

> <canonical_smiles>
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1

> <full_mwt>
424.39

> <full_molformula>
C16H16N4O8S

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  2  3  1  0
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 10  7  1  0
 11 12  1  0
 12  3  2  0
 13  2  1  0
 14 11  2  0
 15  6  1  0
 16  9  1  0
 17  9  1  0
 18 13  2  0
 19 18  1  0
  6 14  1  0
 19 15  2  0
M  END
> <activity_id>
13948440

> <pubmed_id>
24397738

> <molregno>
1370

> <chembl_id>
CHEMBL27

> <canonical_smiles>
CC(C)NCC(O)COc1cccc2ccccc12

> <full_mwt>
259.35

> <full_molformula>
C16H21NO2

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 20 27  2  0
 18 20  1  0
 18  6  1  0
  6 16  2  0
 21 24  1  0
 23 12  1  0
  7  5  1  0
  5 26  1  0
  7  3  1  0
 13  9  2  0
  1 27  1  0
 17 15  2  0
 14 21  2  0
  5 10  1  1
 26 30  1  0
 12  8  2  0
 24  1  2  0
  8 17  1  0
 19 23  2  0
 18  5  1  0
  7 11  1  6
 27 22  1  0
M  END
> <activity_id>
13948441

> <pubmed_id>
24397738

> <molregno>
1623690

> <chembl_id>
CHEMBL3127069

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1C[C@H]1CCOC[C@@H]12

> <full_mwt>
380.42

> <full_molformula>
C21H21FN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  1  2  2  0
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  4  5  1  0
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  6  7  1  0
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  9 10  2  0
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 11 12  2  0
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 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
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  3  8  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 15 28  1  6
 27 29  1  0
M  END
> <activity_id>
13948594

> <pubmed_id>
24397738

> <molregno>
1623699

> <chembl_id>
CHEMBL3127078

> <canonical_smiles>
C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@H]12

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948595

> <pubmed_id>
24397738

> <molregno>
1623696

> <chembl_id>
CHEMBL3127075

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13948596

> <pubmed_id>
24397738

> <molregno>
1623700

> <chembl_id>
CHEMBL3124962

> <canonical_smiles>
C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(N)=N3)[C@H]12

> <full_mwt>
385.46

> <full_molformula>
C20H20FN3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13948597

> <pubmed_id>
24397738

> <molregno>
1623720

> <chembl_id>
CHEMBL3127098

> <canonical_smiles>
NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12

> <full_mwt>
371.44

> <full_molformula>
C19H18FN3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    2.2744   -5.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2538   -3.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412   -3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -3.5610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948598

> <pubmed_id>
24397738

> <molregno>
1623715

> <chembl_id>
CHEMBL3127093

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
355.37

> <full_molformula>
C19H18FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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    8.6879   -5.2116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
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  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
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  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
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  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948599

> <pubmed_id>
24397738

> <molregno>
1623714

> <chembl_id>
CHEMBL3127092

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12

> <full_mwt>
371.82

> <full_molformula>
C19H18ClN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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    5.9905   -5.3618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948600

> <pubmed_id>
24397738

> <molregno>
1623704

> <chembl_id>
CHEMBL3127082

> <canonical_smiles>
C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(N)=N1

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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    4.3573   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -3.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0
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  8  9  1  0
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  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
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  3  8  1  0
 10 19  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948601

> <pubmed_id>
24397738

> <molregno>
1623713

> <chembl_id>
CHEMBL3127091

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
371.82

> <full_molformula>
C19H18ClN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  6  7  1  0
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 11 12  2  0
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 16 17  1  0
 17 18  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 11 28  1  0
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M  END
> <activity_id>
13948602

> <pubmed_id>
24397738

> <molregno>
1623693

> <chembl_id>
CHEMBL3127072

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)c(F)cc1O2

> <full_mwt>
387.39

> <full_molformula>
C20H19F2N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    4.4036   -8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -8.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -7.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -8.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -7.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -7.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -5.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -9.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -8.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543   -7.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9696   -7.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703   -6.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371   -6.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453   -5.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -4.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 28 29  3  0
 26 28  1  0
M  END
> <activity_id>
13948603

> <pubmed_id>
24397738

> <molregno>
1623721

> <chembl_id>
CHEMBL3127099

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2

> <full_mwt>
375.43

> <full_molformula>
C22H21N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    4.3532   -6.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6835   -8.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5443   -7.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -7.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -5.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -9.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -8.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9696   -7.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703   -6.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495   -5.9305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371   -6.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -7.5863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948604

> <pubmed_id>
24397738

> <molregno>
1623695

> <chembl_id>
CHEMBL3127074

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(F)c3)ccc1O2

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357   -5.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4561   -4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 28 30  1  0
 30 31  1  0
M  END
> <activity_id>
13948605

> <pubmed_id>
24397738

> <molregno>
1623724

> <chembl_id>
CHEMBL3127102

> <canonical_smiles>
COc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1

> <full_mwt>
393.44

> <full_molformula>
C22H23N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.2710   -5.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -6.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -7.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0960   -5.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6906   -7.5863    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
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  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948606

> <pubmed_id>
24397738

> <molregno>
1623694

> <chembl_id>
CHEMBL3127073

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2

> <full_mwt>
385.85

> <full_molformula>
C20H20ClN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.1902   -7.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -8.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -8.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -7.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907  -10.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -9.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0358   -9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6006   -9.6186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
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  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
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  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 11 28  1  0
 24 29  1  0
M  END
> <activity_id>
13948607

> <pubmed_id>
24397738

> <molregno>
1623692

> <chembl_id>
CHEMBL3127071

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2

> <full_mwt>
403.84

> <full_molformula>
C20H19ClFN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  6  7  1  0
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 11 12  2  0
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 13 14  1  0
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 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948608

> <pubmed_id>
24397738

> <molregno>
1623719

> <chembl_id>
CHEMBL3127097

> <canonical_smiles>
NC1=N[C@@]2(CS1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12

> <full_mwt>
387.89

> <full_molformula>
C19H18ClN3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948609

> <pubmed_id>
24397738

> <molregno>
1623716

> <chembl_id>
CHEMBL3127094

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12

> <full_mwt>
355.37

> <full_molformula>
C19H18FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  4  5  1  0
  1  5  1  0
  6  7  1  0
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 11 12  2  0
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 13 14  1  0
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 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
M  END
> <activity_id>
13948610

> <pubmed_id>
24397738

> <molregno>
1623723

> <chembl_id>
CHEMBL3127101

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
366.21

> <full_molformula>
C15H16BrN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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 28 29  2  0
 29 21  1  0
 30 31  3  0
 28 30  1  0
M  END
> <activity_id>
13948611

> <pubmed_id>
24397738

> <molregno>
1623726

> <chembl_id>
CHEMBL3127104

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
388.43

> <full_molformula>
C22H20N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
  4 23  2  0
  5 24  1  0
 19 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 30 31  3  0
 28 30  1  0
M  END
> <activity_id>
13948612

> <pubmed_id>
24397738

> <molregno>
1623701

> <chembl_id>
CHEMBL3127079

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@]12C

> <full_mwt>
402.45

> <full_molformula>
C23H22N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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   18.0809  -10.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2314  -12.0263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
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  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 26 30  1  0
M  END
> <activity_id>
13948613

> <pubmed_id>
24397738

> <molregno>
1623709

> <chembl_id>
CHEMBL3127087

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
398.85

> <full_molformula>
C20H19ClN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  1  5  1  0
  6  7  1  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
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 21 25  2  0
 25 26  1  0
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 27 28  1  0
 28 29  2  0
 29 21  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <activity_id>
13948614

> <pubmed_id>
24397738

> <molregno>
1623725

> <chembl_id>
CHEMBL3127103

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
429.42

> <full_molformula>
C22H21F2N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7314   -4.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
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  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 30 31  3  0
 28 30  1  0
M  END
> <activity_id>
13948615

> <pubmed_id>
24397738

> <molregno>
1623726

> <chembl_id>
CHEMBL3127104

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
388.43

> <full_molformula>
C22H20N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  3  2  1  1
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  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 13 14  1  0
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 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
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  3  7  1  0
  3  8  1  0
 10 19  1  0
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 19 23  2  0
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M  END
> <activity_id>
13948616

> <pubmed_id>
24397738

> <molregno>
1623717

> <chembl_id>
CHEMBL3127095

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
338.37

> <full_molformula>
C18H18N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    4.4039   -8.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -8.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -7.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -8.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -8.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -7.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433   -7.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -5.2274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -9.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -8.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -7.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701   -7.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707   -6.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -5.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -6.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
M  END
> <activity_id>
13948617

> <pubmed_id>
24397738

> <molregno>
1623697

> <chembl_id>
CHEMBL3127076

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <full_mwt>
352.39

> <full_molformula>
C19H20N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357   -5.1247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.1860   -7.6260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 28 30  1  0
 26 31  1  0
M  END
> <activity_id>
13948618

> <pubmed_id>
24397738

> <molregno>
1623727

> <chembl_id>
CHEMBL3127105

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
415.85

> <full_molformula>
C21H19ClFN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2962   -5.9635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
M  END
> <activity_id>
13948619

> <pubmed_id>
24397738

> <molregno>
1623728

> <chembl_id>
CHEMBL3127106

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    3.0265   -4.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1003   -3.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5412   -3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
M  END
> <activity_id>
13948620

> <pubmed_id>
24397738

> <molregno>
1623718

> <chembl_id>
CHEMBL3127096

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@@H]1CCOC[C@H]12

> <full_mwt>
338.37

> <full_molformula>
C18H18N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.0841   -6.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4966   -7.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6246   -6.3869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
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  3  8  1  0
 10 19  1  0
  1 20  1  0
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  5 24  1  0
 19 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 29 30  1  0
M  END
> <activity_id>
13948621

> <pubmed_id>
24397738

> <molregno>
1623702

> <chembl_id>
CHEMBL3127080

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@]12C

> <full_mwt>
396.42

> <full_molformula>
C21H21FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
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  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
M  END
> <activity_id>
13948622

> <pubmed_id>
24397738

> <molregno>
1623728

> <chembl_id>
CHEMBL3127106

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
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  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
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 27 19  1  0
 15 28  1  6
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  4 30  2  0
  5 31  1  0
M  END
> <activity_id>
13948623

> <pubmed_id>
24397738

> <molregno>
1623698

> <chembl_id>
CHEMBL3127077

> <canonical_smiles>
C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@]3(N=C(N)N(C)C3=O)[C@H]12

> <full_mwt>
396.42

> <full_molformula>
C21H21FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  3  2  1  1
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  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
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 10 11  1  0
 11 12  2  0
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  8 13  2  0
 13 14  1  0
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 16 17  1  0
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  3  8  1  0
 10 19  1  0
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 25 26  1  0
 26 27  2  0
 27 19  1  0
 26 28  1  0
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M  END
> <activity_id>
13948624

> <pubmed_id>
24397738

> <molregno>
1623722

> <chembl_id>
CHEMBL3127100

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2

> <full_mwt>
402.85

> <full_molformula>
C21H20ClFN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   13.4188   -9.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 21  1  0
 19 11  1  0
 10 29  1  0
 14  4  1  0
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 28 24  1  0
 14 23  1  0
  1  5  1  0
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  3 21  1  0
  8 22  1  0
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M  END
> <activity_id>
13948625

> <pubmed_id>
24397738

> <molregno>
1623707

> <chembl_id>
CHEMBL3127085

> <canonical_smiles>
CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12

> <full_mwt>
382.4

> <full_molformula>
C20H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    7.2650   -7.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764   -7.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754   -6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1510   -7.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -5.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9653   -5.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610   -4.2133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -5.4472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
  4 28  2  0
  5 29  1  0
 11 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <activity_id>
13948626

> <pubmed_id>
24397738

> <molregno>
1623705

> <chembl_id>
CHEMBL3127083

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
447.41

> <full_molformula>
C22H20F3N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    3.0377   -7.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -8.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9872   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4202   -8.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1554   -8.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643  -10.0468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362   -7.1677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
  4 28  2  0
  5 29  1  0
 11 30  1  0
 27 31  1  0
M  END
> <activity_id>
13948627

> <pubmed_id>
24397738

> <molregno>
1623706

> <chembl_id>
CHEMBL3127084

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
400.38

> <full_molformula>
C20H18F2N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   14.8163  -10.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5646  -11.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6412  -10.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9473  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0809  -10.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2314  -12.0263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 26 30  1  0
M  END
> <activity_id>
13948628

> <pubmed_id>
24397738

> <molregno>
1623708

> <chembl_id>
CHEMBL3127086

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.8163  -10.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5646  -11.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6412  -10.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9473  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -13.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7951  -12.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5107  -11.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7921  -10.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2314  -12.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9532  -11.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 26 30  1  0
 30 31  1  0
M  END
> <activity_id>
13948629

> <pubmed_id>
24397738

> <molregno>
1623710

> <chembl_id>
CHEMBL3127088

> <canonical_smiles>
COc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1

> <full_mwt>
394.43

> <full_molformula>
C21H22N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0
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  3  7  1  0
  3  8  1  0
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 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
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 28 29  2  0
 29 21  1  0
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 30 31  3  0
M  END
> <activity_id>
13948630

> <pubmed_id>
24397738

> <molregno>
1623711

> <chembl_id>
CHEMBL3127089

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
389.42

> <full_molformula>
C21H19N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 25 26  1  0
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 29 19  1  0
M  END
> <activity_id>
13948631

> <pubmed_id>
24397738

> <molregno>
1623703

> <chembl_id>
CHEMBL3127081

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@]12C

> <full_mwt>
379.42

> <full_molformula>
C20H21N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
13948632

> <pubmed_id>
24397738

> <molregno>
1623712

> <chembl_id>
CHEMBL3127090

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
365.39

> <full_molformula>
C19H19N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 14  9  1  0
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M  END
> <activity_id>
13949084

> <pubmed_id>
24508133

> <molregno>
1623785

> <chembl_id>
CHEMBL3127163

> <canonical_smiles>
O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1

> <full_mwt>
389.36

> <full_molformula>
C18H10F3N3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13955756

> <pubmed_id>
24405419

> <molregno>
1624120

> <chembl_id>
CHEMBL3127494

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2cnn(C3CCOCC3)c2)cc1)[C@@H]1C[C@H]1c1cccnc1

> <full_mwt>
452.54

> <full_molformula>
C23H24N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   38.4347  -26.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  6  5  1  1
  5  7  2  0
  8  6  1  0
  9  8  1  0
  6  9  1  0
  8 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  1  1  0
  1 22  1  0
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 25 26  2  0
 26 22  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
13955757

> <pubmed_id>
24405419

> <molregno>
1624136

> <chembl_id>
CHEMBL3127510

> <canonical_smiles>
CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   38.4347  -26.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  6  5  1  6
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  8  6  1  0
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  6  9  1  0
  8 10  1  1
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 11 12  1  0
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 15 10  1  0
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 16 17  2  0
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 18 19  2  0
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 21 16  1  0
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 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
13955758

> <pubmed_id>
24405419

> <molregno>
1624135

> <chembl_id>
CHEMBL3127509

> <canonical_smiles>
CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  3  2  0
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 15 10  1  0
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 21 16  1  0
 19  1  1  0
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M  END
> <activity_id>
13955759

> <pubmed_id>
24405419

> <molregno>
1624133

> <chembl_id>
CHEMBL3127507

> <canonical_smiles>
CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0
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M  END
> <activity_id>
13955760

> <pubmed_id>
24405419

> <molregno>
1624132

> <chembl_id>
CHEMBL3127506

> <canonical_smiles>
CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13955761

> <pubmed_id>
24405419

> <molregno>
1624127

> <chembl_id>
CHEMBL3127501

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1

> <full_mwt>
462.45

> <full_molformula>
C22H17F3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   37.4964   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  5  4  2  0
  4  6  2  0
  7  8  1  0
  9  8  1  6
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
 11 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
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 23 24  2  0
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 22  4  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
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 28 29  1  0
 29 30  2  0
 30 25  1  0
 29  1  1  0
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M  END
> <activity_id>
13955762

> <pubmed_id>
24405419

> <molregno>
1624126

> <chembl_id>
CHEMBL3127500

> <canonical_smiles>
CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)c1

> <full_mwt>
456.55

> <full_molformula>
C22H20N2O5S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   10.2884   -8.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  9  2  0
  6 15  1  0
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 22 21  1  0
 13 25  1  0
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 25  8  2  0
 20 14  2  0
 14  5  1  0
 23  4  2  0
  9 23  1  0
  2 12  2  0
  5  3  1  0
 16  3  2  0
 19  6  2  0
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 27 10  1  6
  5 11  2  0
 18  7  2  0
 10 17  2  0
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 21 27  1  0
 17  1  1  0
 27 22  1  0
 22 18  1  1
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  8 10  1  0
 11  2  1  0
M  END
> <activity_id>
13955763

> <pubmed_id>
24405419

> <molregno>
1624147

> <chembl_id>
CHEMBL3127521

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1

> <full_mwt>
378.45

> <full_molformula>
C21H18N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 14 12  1  0
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  8  1  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <activity_id>
13955764

> <pubmed_id>
24405419

> <molregno>
1624146

> <chembl_id>
CHEMBL3127520

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1

> <full_mwt>
378.45

> <full_molformula>
C21H18N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 11  4  1  0
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 15  4  1  0
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 21  1  1  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
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 34 30  1  0
M  END
> <activity_id>
13955765

> <pubmed_id>
24405419

> <molregno>
1624141

> <chembl_id>
CHEMBL3127515

> <canonical_smiles>
O=S1(=O)N=C(NCc2ccc(S(=O)(=O)N3CCC(N4CCCC4)CC3)cc2)Nc2ccncc21

> <full_mwt>
504.64

> <full_molformula>
C22H28N6O4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
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 11  4  1  0
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 15  4  1  0
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 21  1  1  0
  1 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
13955766

> <pubmed_id>
24405419

> <molregno>
1624140

> <chembl_id>
CHEMBL3127514

> <canonical_smiles>
O=S1(=O)N=C(NCc2ccc(S(=O)(=O)c3ccccc3)cc2)Nc2ccncc21

> <full_mwt>
428.5

> <full_molformula>
C19H16N4O4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 10  1  1  0
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 12  4  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 27  1  0
M  END
> <activity_id>
13957293

> <pubmed_id>
24410637

> <molregno>
1624321

> <chembl_id>
CHEMBL3127693

> <canonical_smiles>
O=C(c1ccccc1)N1CCC2(CC1)CCN(C(=O)N1CCN(C3CCC3)CC1)C2

> <full_mwt>
410.56

> <full_molformula>
C24H34N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 11  1  1  0
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M  END
> <activity_id>
13957294

> <pubmed_id>
24410637

> <molregno>
1624320

> <chembl_id>
CHEMBL3127692

> <canonical_smiles>
CC(C)S(=O)(=O)N1CCC2(CCN(C(=O)N3CCCN(C4CCC4)CC3)C2)CC1

> <full_mwt>
426.63

> <full_molformula>
C21H38N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
  1  3  2  0
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 19  1  1  0
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M  END
> <activity_id>
13957295

> <pubmed_id>
24410637

> <molregno>
1624312

> <chembl_id>
CHEMBL3127684

> <canonical_smiles>
CS(=O)(=O)N1CCC2(CC1)CC(C(=O)N1CCN(C3CCC3)CC1)C2

> <full_mwt>
369.53

> <full_molformula>
C18H31N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 14  1  1  0
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M  END
> <activity_id>
13957296

> <pubmed_id>
24410637

> <molregno>
1624307

> <chembl_id>
CHEMBL3127679

> <canonical_smiles>
CC(C)N1CCN(C(=O)C2CC3(CCN(C4CCOCC4)CC3)C2)CC1

> <full_mwt>
363.55

> <full_molformula>
C21H37N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13957297

> <pubmed_id>
24410637

> <molregno>
1624303

> <chembl_id>
CHEMBL3127675

> <canonical_smiles>
O=C(C1CC2(CCN(C3CCOCC3)CC2)C1)N1CCN(C2CCC2)CC1

> <full_mwt>
375.56

> <full_molformula>
C22H37N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 23  3  1  0
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M  END
> <activity_id>
13957298

> <pubmed_id>
24410637

> <molregno>
1624300

> <chembl_id>
CHEMBL3124968

> <canonical_smiles>
CC(C)N1CCN(C(=O)[C@H]2CC23CCN(C2CCOCC2)CC3)CC1

> <full_mwt>
349.52

> <full_molformula>
C20H35N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13957299

> <pubmed_id>
24410637

> <molregno>
1624336

> <chembl_id>
CHEMBL3127708

> <canonical_smiles>
O=C(C1CC12CCN(C1CCCCC1)CC2)N1CCN(C2CCCCC2)CC1

> <full_mwt>
387.61

> <full_molformula>
C24H41N3O

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
13957300

> <pubmed_id>
24410637

> <molregno>
1624329

> <chembl_id>
CHEMBL3127701

> <canonical_smiles>
O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCCC2)CC1

> <full_mwt>
375.56

> <full_molformula>
C22H37N3O2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13957301

> <pubmed_id>
24410637

> <molregno>
1624328

> <chembl_id>
CHEMBL3127700

> <canonical_smiles>
O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCC2)CC1

> <full_mwt>
361.53

> <full_molformula>
C21H35N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13957302

> <pubmed_id>
24410637

> <molregno>
1624327

> <chembl_id>
CHEMBL3127699

> <canonical_smiles>
O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CC2)CC1

> <full_mwt>
347.5

> <full_molformula>
C20H33N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   19.3461   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  9 17  1  0
 13 14  1  0
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 11 18  1  0
 11 22  1  0
 18 19  1  0
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 20 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <activity_id>
13957303

> <pubmed_id>
24410637

> <molregno>
1624326

> <chembl_id>
CHEMBL3127698

> <canonical_smiles>
CC(C)N1CCN(C(=O)C2CC23CCN(C2CCOCC2)CC3)CC1

> <full_mwt>
349.52

> <full_molformula>
C20H35N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   27.7996   -3.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7985   -4.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5065   -4.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2160   -4.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
  7  4  1  6
  2 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
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 18 20  1  0
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 20 21  1  0
 22 23  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 28 33  1  1
M  END
> <activity_id>
13961668

> <pubmed_id>
24422550

> <molregno>
1624514

> <chembl_id>
CHEMBL3127884

> <canonical_smiles>
C[C@H]1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c([C@H]3CCCO3)n2)C[C@@H](C)O1

> <full_mwt>
456.59

> <full_molformula>
C25H36N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   16.0205   -3.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0193   -3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7274   -4.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4369   -3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4  7  1  0
  2 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
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 12 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 28 33  1  1
M  END
> <activity_id>
13961669

> <pubmed_id>
24422550

> <molregno>
1624513

> <chembl_id>
CHEMBL3127883

> <canonical_smiles>
C[C@H]1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CCCC3)n2)C[C@@H](C)O1

> <full_mwt>
454.62

> <full_molformula>
C26H38N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.3652   -3.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
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 27 28  1  0
 23 27  1  0
 22 29  1  0
 26 30  1  0
 30 28  1  0
 28 29  1  0
 26 31  1  0
M  END
> <activity_id>
13961670

> <pubmed_id>
24422550

> <molregno>
1624512

> <chembl_id>
CHEMBL3127882

> <canonical_smiles>
O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCCC1

> <full_mwt>
426.56

> <full_molformula>
C24H34N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0
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 13  8  1  0
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  2  1  1  0
  1 21  1  0
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 27 22  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 25 32  1  0
M  END
> <activity_id>
13961809

> <pubmed_id>
24428186

> <molregno>
1624535

> <chembl_id>
CHEMBL3127905

> <canonical_smiles>
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1

> <full_mwt>
450.39

> <full_molformula>
C21H18F4N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  2  1  0
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 13  8  1  0
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 18 14  1  0
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  2  1  1  0
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 21 22  1  0
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 27 22  1  0
 27 28  1  0
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 28 30  1  0
 28 31  1  0
 25 32  1  0
M  END
> <activity_id>
13963149

> <pubmed_id>
24428186

> <molregno>
1624536

> <chembl_id>
CHEMBL3127906

> <canonical_smiles>
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1

> <full_mwt>
466.85

> <full_molformula>
C21H18ClF3N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    9.6847   -8.7424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0
  7  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  1  0
 14 15  2  0
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 17 13  1  0
 11 13  1  0
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  6 20  1  0
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 25 20  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <activity_id>
13963150

> <pubmed_id>
24428186

> <molregno>
1624528

> <chembl_id>
CHEMBL3127898

> <canonical_smiles>
Cc1cn(-c2ccc3c(c2O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1

> <full_mwt>
401.39

> <full_molformula>
C21H18F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   11.4071  -11.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
 12  2  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 21 20  2  0
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 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 25 28  1  0
M  END
> <activity_id>
14582415

> <pubmed_id>
24675381

> <molregno>
1734729

> <chembl_id>
CHEMBL3236198

> <canonical_smiles>
CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1Cl

> <full_mwt>
424.89

> <full_molformula>
C18H18ClFN4O3S

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   20.6937  -17.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4568  -17.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4556  -18.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1662  -20.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
  7 11  1  0
 11  2  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 16 17  2  0
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 18 21  2  0
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 22 23  2  0
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M  END
> <activity_id>
14582416

> <pubmed_id>
24675381

> <molregno>
1734997

> <chembl_id>
CHEMBL3236464

> <canonical_smiles>
CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N

> <full_mwt>
397.46

> <full_molformula>
C19H19N5O3S

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.7194  -10.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4263  -11.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360  -11.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331  -10.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6588   -9.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
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 23 19  1  0
 13 24  2  0
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 25 26  2  0
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 30 31  1  0
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 32 33  1  0
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M  END
> <activity_id>
14644142

> <pubmed_id>
24021463

> <molregno>
1745310

> <chembl_id>
CHEMBL3260362

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cnc2[nH]ncc2c1

> <full_mwt>
478.53

> <full_molformula>
C23H22N6O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   12.6724   -9.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
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 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 29 30  1  0
 29 31  1  0
 26 29  1  0
M  END
> <activity_id>
14644147

> <pubmed_id>
24021463

> <molregno>
1745311

> <chembl_id>
CHEMBL3260363

> <canonical_smiles>
CN(C)c1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1

> <full_mwt>
436.5

> <full_molformula>
C21H20N6O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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  1  7  1  0
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 10 16  2  0
 16 20  1  0
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 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 28  1  0
 27 25  1  0
 25 26  2  0
 26 13  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  2  0
M  END
> <activity_id>
14644148

> <pubmed_id>
24021463

> <molregno>
1745312

> <chembl_id>
CHEMBL3260364

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cnc3ccccc3c2)cc1)c1cnc2[nH]ncc2c1

> <full_mwt>
443.49

> <full_molformula>
C23H17N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.7330  -10.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
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  4 12  1  0
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 13 24  2  0
 25 26  1  0
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 27 13  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <activity_id>
14644151

> <pubmed_id>
24021463

> <molregno>
1745314

> <chembl_id>
CHEMBL3260366

> <canonical_smiles>
CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1

> <full_mwt>
424.49

> <full_molformula>
C20H20N6O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
14644155

> <pubmed_id>
24021463

> <molregno>
1745309

> <chembl_id>
CHEMBL3260361

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cncc(Cl)c2)cc1)c1cnc2[nH]ncc2c1

> <full_mwt>
427.87

> <full_molformula>
C19H14ClN5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
14644160

> <pubmed_id>
24021463

> <molregno>
1745307

> <chembl_id>
CHEMBL3260359

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1

> <full_mwt>
476.44

> <full_molformula>
C21H15F3N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
14644162

> <pubmed_id>
24021463

> <molregno>
1745308

> <chembl_id>
CHEMBL3260360

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1

> <full_mwt>
461.43

> <full_molformula>
C20H14F3N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 25 30  1  0
M  END
> <activity_id>
14644168

> <pubmed_id>
24021463

> <molregno>
1745305

> <chembl_id>
CHEMBL3260357

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cnc2[nH]ncc2c1

> <full_mwt>
428.42

> <full_molformula>
C20H14F2N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 28 13  1  0
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 29 31  1  0
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M  END
> <activity_id>
14644173

> <pubmed_id>
24021463

> <molregno>
1745306

> <chembl_id>
CHEMBL3260358

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1

> <full_mwt>
460.44

> <full_molformula>
C21H15F3N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    3.8033   -2.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END
> <activity_id>
14995086

> <pubmed_id>
25467161

> <molregno>
1823025

> <chembl_id>
CHEMBL3358862

> <canonical_smiles>
O=C1OC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
332.81

> <full_molformula>
C17H13ClO3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.1984   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
14995087

> <pubmed_id>
25467161

> <molregno>
1783060

> <chembl_id>
CHEMBL3318415

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
330.84

> <full_molformula>
C18H15ClO2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   17.4237   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4226   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306   -2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5487   -2.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995088

> <pubmed_id>
25467161

> <molregno>
1823026

> <chembl_id>
CHEMBL3358863

> <canonical_smiles>
O=C1NC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
331.82

> <full_molformula>
C17H14ClNO2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1984   -5.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -7.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995089

> <pubmed_id>
25467161

> <molregno>
1823027

> <chembl_id>
CHEMBL3358864

> <canonical_smiles>
O=C1OC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl

> <full_mwt>
316.74

> <full_molformula>
C17H13ClO4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.5118   -6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2187   -7.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 17 18  1  0
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 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995090

> <pubmed_id>
25467161

> <molregno>
1823028

> <chembl_id>
CHEMBL3358865

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl

> <full_mwt>
314.77

> <full_molformula>
C18H15ClO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   16.9202   -5.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9191   -6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0
  6 20  1  0
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  4 22  2  0
M  END
> <activity_id>
14995091

> <pubmed_id>
25467161

> <molregno>
1823029

> <chembl_id>
CHEMBL3358866

> <canonical_smiles>
O=C1NC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl

> <full_mwt>
315.76

> <full_molformula>
C17H14ClNO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
14995092

> <pubmed_id>
25467161

> <molregno>
1823030

> <chembl_id>
CHEMBL3358867

> <canonical_smiles>
O=C1OC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl

> <full_mwt>
315.76

> <full_molformula>
C17H14ClNO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
14995093

> <pubmed_id>
25467161

> <molregno>
1823031

> <chembl_id>
CHEMBL3358868

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl

> <full_mwt>
313.78

> <full_molformula>
C18H16ClNO2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
14995094

> <pubmed_id>
25467161

> <molregno>
1823032

> <chembl_id>
CHEMBL3358869

> <canonical_smiles>
O=C1NC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl

> <full_mwt>
314.77

> <full_molformula>
C17H15ClN2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 19  2  1  0
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M  END
> <activity_id>
14995110

> <pubmed_id>
25467161

> <molregno>
1823609

> <chembl_id>
CHEMBL3359440

> <canonical_smiles>
O=C1OC2(CCc3c(-c4ccccc4)cccc32)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
434.94

> <full_molformula>
C25H19ClO3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15001753

> <pubmed_id>
24918870

> <molregno>
1748011

> <chembl_id>
CHEMBL3263036

> <canonical_smiles>
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1

> <full_mwt>
408.43

> <full_molformula>
C22H16N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  1  9  1  0
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M  END
> <activity_id>
15001754

> <pubmed_id>
24918870

> <molregno>
1762710

> <chembl_id>
CHEMBL3298373

> <canonical_smiles>
CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCNCC4)c3)n[nH]c2C1

> <full_mwt>
432.57

> <full_molformula>
C25H32N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 13 18  1  0
 12 16  1  0
  7 31  1  0
  7 32  1  0
M  END
> <activity_id>
15005873

> <pubmed_id>
24918870

> <molregno>
1762711

> <chembl_id>
CHEMBL3298374

> <canonical_smiles>
CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CCS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1

> <full_mwt>
455.58

> <full_molformula>
C23H29N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 30 31  1  0
 30 32  1  0
 22 30  1  0
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M  END
> <activity_id>
15005884

> <pubmed_id>
24918870

> <molregno>
1762712

> <chembl_id>
CHEMBL3298375

> <canonical_smiles>
Cc1cccc([C@H](CCN(C)C)n2cc(NC(=O)c3n[nH]c4c3CCC(C)(C)C4)cn2)c1

> <full_mwt>
434.59

> <full_molformula>
C25H34N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
15005886

> <pubmed_id>
24918870

> <molregno>
1762708

> <chembl_id>
CHEMBL3298371

> <canonical_smiles>
CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1

> <full_mwt>
420.56

> <full_molformula>
C24H32N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    4.4737   -5.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
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  3 10  1  0
  7 13  1  0
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 25 26  1  0
 21 26  2  0
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M  END
> <activity_id>
15005896

> <pubmed_id>
24918870

> <molregno>
1762624

> <chembl_id>
CHEMBL3298288

> <canonical_smiles>
CC1(C)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1

> <full_mwt>
349.44

> <full_molformula>
C20H23N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   11.3869   -9.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  9  1  0
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 28 29  1  0
 28 30  1  0
 21 28  1  0
 15 20  1  0
 12 18  1  0
M  END
> <activity_id>
15005898

> <pubmed_id>
24918870

> <molregno>
1762707

> <chembl_id>
CHEMBL3298370

> <canonical_smiles>
CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1

> <full_mwt>
406.53

> <full_molformula>
C23H30N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 23  1  0
 30 24  1  0
 23 20  1  0
M  END
> <activity_id>
15037401

> <pubmed_id>
25017032

> <molregno>
1748691

> <chembl_id>
CHEMBL3263710

> <canonical_smiles>
CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1

> <full_mwt>
471.64

> <full_molformula>
C25H29NO4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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  4  5  1  0
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 29 24  1  0
 13 30  1  0
 30 31  2  0
 31 10  1  0
M  END
> <activity_id>
15037402

> <pubmed_id>
25017032

> <molregno>
1782475

> <chembl_id>
CHEMBL3317836

> <canonical_smiles>
CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1

> <full_mwt>
441.6

> <full_molformula>
C24H31N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
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 13  8  1  0
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 21 22  2  0
 22 16  1  0
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M  END
> <activity_id>
15050300

> <pubmed_id>
24969015

> <molregno>
1781574

> <chembl_id>
CHEMBL3314850

> <canonical_smiles>
O=C(Nc1cncc(Oc2cncnc2)n1)c1cc(Cl)ccn1

> <full_mwt>
328.72

> <full_molformula>
C14H9ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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M  END
> <activity_id>
15051430

> <pubmed_id>
25037916

> <molregno>
1783060

> <chembl_id>
CHEMBL3318415

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
330.84

> <full_molformula>
C18H15ClO2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
15051431

> <pubmed_id>
25037916

> <molregno>
1783068

> <chembl_id>
CHEMBL3318423

> <canonical_smiles>
N#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O

> <full_mwt>
321.4

> <full_molformula>
C19H15NO2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
15051432

> <pubmed_id>
25037916

> <molregno>
1783115

> <chembl_id>
CHEMBL3318469

> <canonical_smiles>
O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
399.73

> <full_molformula>
C18H13Cl3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15051436

> <pubmed_id>
25037916

> <molregno>
1783128

> <chembl_id>
CHEMBL3318482

> <canonical_smiles>
N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O

> <full_mwt>
434.74

> <full_molformula>
C19H13BrClNO2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15069566

> <pubmed_id>
25389560

> <molregno>
1818832

> <chembl_id>
CHEMBL3354711

> <canonical_smiles>
CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)ccc2O3)COC1

> <full_mwt>
429.48

> <full_molformula>
C25H23N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15069567

> <pubmed_id>
25389560

> <molregno>
1818833

> <chembl_id>
CHEMBL3354712

> <canonical_smiles>
CC1(COc2cc3c(cc2F)Oc2ccc(-c4cccnc4)cc2[C@@]32COC(N)=N2)COC1

> <full_mwt>
447.47

> <full_molformula>
C25H22FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15069568

> <pubmed_id>
25389560

> <molregno>
1818834

> <chembl_id>
CHEMBL3354713

> <canonical_smiles>
CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)ccc2O3)COC1

> <full_mwt>
447.47

> <full_molformula>
C25H22FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15069569

> <pubmed_id>
25389560

> <molregno>
1818835

> <chembl_id>
CHEMBL3354714

> <canonical_smiles>
CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)cc(F)c2O3)COC1

> <full_mwt>
447.47

> <full_molformula>
C25H22FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15069570

> <pubmed_id>
25389560

> <molregno>
1818836

> <chembl_id>
CHEMBL3354715

> <canonical_smiles>
CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1

> <full_mwt>
465.46

> <full_molformula>
C25H21F2N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  2  0
  9 10  1  0
 10 13  2  0
 12 11  2  0
 11  8  1  0
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 12  3  1  0
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 15  3  1  0
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 18 19  1  0
 19 20  2  0
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  6 21  1  0
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 27 22  1  0
  8 22  1  0
 19 28  1  0
 28 29  1  0
 29  1  1  0
  1 30  1  0
 17 31  1  0
 23 32  1  0
  1 33  1  0
M  END
> <activity_id>
15069603

> <pubmed_id>
25389560

> <molregno>
1818837

> <chembl_id>
CHEMBL3354716

> <canonical_smiles>
CC(C)(F)COc1cc(F)c2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <full_mwt>
455.44

> <full_molformula>
C24H20F3N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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  6  7  2  0
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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 32 33  1  0
M  END
> <activity_id>
15069604

> <pubmed_id>
25389560

> <molregno>
1818838

> <chembl_id>
CHEMBL3354717

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCCOC3)cc12

> <full_mwt>
447.44

> <full_molformula>
C25H19F2N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   17.3178  -15.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9795  -15.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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M  END
> <activity_id>
15069605

> <pubmed_id>
25389560

> <molregno>
1818839

> <chembl_id>
CHEMBL3354718

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCOCC3)cc12

> <full_mwt>
447.44

> <full_molformula>
C25H19F2N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   28.7956  -15.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4573  -15.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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M  END
> <activity_id>
15069606

> <pubmed_id>
25389560

> <molregno>
1818840

> <chembl_id>
CHEMBL3354719

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CCOCC3)cc12

> <full_mwt>
450.45

> <full_molformula>
C24H20F2N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    5.2952  -20.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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M  END
> <activity_id>
15069607

> <pubmed_id>
25389560

> <molregno>
1818841

> <chembl_id>
CHEMBL3354720

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CC[C@H](F)C3)cc12

> <full_mwt>
452.44

> <full_molformula>
C24H19F3N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 31 32  1  0
 32 28  2  0
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M  END
> <activity_id>
15069608

> <pubmed_id>
25389560

> <molregno>
1818842

> <chembl_id>
CHEMBL3354721

> <canonical_smiles>
Cn1cc(-c2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cn1

> <full_mwt>
445.43

> <full_molformula>
C24H17F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15069609

> <pubmed_id>
25389560

> <molregno>
1819268

> <chembl_id>
CHEMBL3355143

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccccn3)cc12

> <full_mwt>
442.43

> <full_molformula>
C25H16F2N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
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 15 16  2  0
 16 10  1  0
M  END
> <activity_id>
15075045

> <pubmed_id>
25442312

> <molregno>
2689

> <chembl_id>
CHEMBL7976

> <canonical_smiles>
O=C(/C=C/c1ccccc1)c1ccccc1

> <full_mwt>
208.26

> <full_molformula>
C15H12O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15075046

> <pubmed_id>
25442312

> <molregno>
436745

> <chembl_id>
CHEMBL255168

> <canonical_smiles>
CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1

> <full_mwt>
320.44

> <full_molformula>
C21H24N2O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15075047

> <pubmed_id>
25442312

> <molregno>
349787

> <chembl_id>
CHEMBL379849

> <canonical_smiles>
O=C1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F

> <full_mwt>
311.33

> <full_molformula>
C19H15F2NO

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   10.4645   -0.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2872   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9918   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7 17  2  0
 16  8  2  0
 21  9  2  0
  9 10  1  0
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 19 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
M  END
> <activity_id>
15075048

> <pubmed_id>
25442312

> <molregno>
1793097

> <chembl_id>
CHEMBL3338596

> <canonical_smiles>
COc1ccccc1/C=C1\CNC/C(=C\c2ccccc2OC)C1=O

> <full_mwt>
335.4

> <full_molformula>
C21H21NO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7 17  2  0
 16  8  2  0
 21  9  2  0
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 10 11  2  0
 11 12  1  0
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 15 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
M  END
> <activity_id>
15075049

> <pubmed_id>
25442312

> <molregno>
1793098

> <chembl_id>
CHEMBL3338597

> <canonical_smiles>
COc1cccc(/C=C2\CNC/C(=C\c3cccc(OC)c3OC)C2=O)c1OC

> <full_mwt>
395.46

> <full_molformula>
C23H25NO5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    1.0143  -15.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  1  6  1  0
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  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 18 19  1  0
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 16 21  2  0
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 24 25  1  0
 19 26  1  0
 26 27  1  0
 20 28  1  0
 28 29  1  0
M  END
> <activity_id>
15075050

> <pubmed_id>
25442312

> <molregno>
1563184

> <chembl_id>
CHEMBL2386418

> <canonical_smiles>
COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC

> <full_mwt>
395.46

> <full_molformula>
C23H25NO5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   13.8704  -13.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  8  9  1  0
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 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
  3 15  2  0
 18 22  1  0
 11 23  1  0
M  END
> <activity_id>
15075051

> <pubmed_id>
25442312

> <molregno>
1563182

> <chembl_id>
CHEMBL2386416

> <canonical_smiles>
O=C1/C(=C/c2cccc(O)c2)CNC/C1=C\c1cccc(O)c1

> <full_mwt>
307.35

> <full_molformula>
C19H17NO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   18.6743   -5.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2065   -4.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5808   -6.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7 17  2  0
 16  8  2  0
 21  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
15075052

> <pubmed_id>
25442312

> <molregno>
1793099

> <chembl_id>
CHEMBL3338598

> <canonical_smiles>
CCOC(=O)c1ccc(/C=C2\CNC/C(=C\c3ccc(C(=O)OCC)cc3)C2=O)cc1

> <full_mwt>
419.48

> <full_molformula>
C25H25NO5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.4902   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
15075053

> <pubmed_id>
25442312

> <molregno>
710931

> <chembl_id>
CHEMBL1271676

> <canonical_smiles>
CCOP(=O)(OCC)N1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1

> <full_mwt>
531.54

> <full_molformula>
C27H34NO8P

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
15075054

> <pubmed_id>
25442312

> <molregno>
710984

> <chembl_id>
CHEMBL1271729

> <canonical_smiles>
CCOP(=O)(OCC)N1C/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C1

> <full_mwt>
591.59

> <full_molformula>
C29H38NO10P

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

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 49 50  2  0
 49 51  1  0
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 81 82  2  0
 65 83  1  1
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 83 85  1  0
M  END
> <activity_id>
15102491

> <pubmed_id>
25313329

> <molregno>
72873

> <chembl_id>
CHEMBL160

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <full_mwt>
1202.63

> <full_molformula>
C62H111N11O12

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    3.7144   -6.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  7 12  1  0
 15 16  1  0
 19 24  1  0
  1  3  1  0
  3  2  2  0
  4  5  1  0
  5  7  1  0
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M  END
> <activity_id>
15102494

> <pubmed_id>
25313329

> <molregno>
1794701

> <chembl_id>
CHEMBL3342556

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O

> <full_mwt>
565.8

> <full_molformula>
C30H55N5O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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  6  7  2  0
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 10  9  2  0
  9  6  1  0
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 10  1  1  0
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 13  1  1  0
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  6 20  1  0
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 27 28  1  0
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 28 30  1  0
 28 31  1  0
 21 32  1  0
M  END
> <activity_id>
15102623

> <pubmed_id>
25363711

> <molregno>
1823932

> <chembl_id>
CHEMBL3359760

> <canonical_smiles>
CC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <full_mwt>
428.47

> <full_molformula>
C25H21FN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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   32.5935  -16.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0
  9  6  1  0
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 10  1  1  0
 11 12  1  0
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 13  1  1  0
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 21 22  1  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 29 33  1  0
M  END
> <activity_id>
15102624

> <pubmed_id>
25363711

> <molregno>
1823931

> <chembl_id>
CHEMBL3359759

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(-c3ccnc(F)c3)cc12

> <full_mwt>
443.41

> <full_molformula>
C24H15F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
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   28.0935  -15.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
15102625

> <pubmed_id>
25363711

> <molregno>
1823930

> <chembl_id>
CHEMBL3359758

> <canonical_smiles>
N#Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1

> <full_mwt>
449.45

> <full_molformula>
C26H16FN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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 31 32  2  0
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 30 33  1  0
M  END
> <activity_id>
15102626

> <pubmed_id>
25363711

> <molregno>
1823929

> <chembl_id>
CHEMBL3359757

> <canonical_smiles>
Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1

> <full_mwt>
438.46

> <full_molformula>
C26H19FN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15102627

> <pubmed_id>
25363711

> <molregno>
1823928

> <chembl_id>
CHEMBL3359756

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(N3CCOCC3)cc12

> <full_mwt>
433.44

> <full_molformula>
C23H20FN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15102628

> <pubmed_id>
25363711

> <molregno>
1823927

> <chembl_id>
CHEMBL3359755

> <canonical_smiles>
CC1(C)C=C(c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)CCO1

> <full_mwt>
458.49

> <full_molformula>
C26H23FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15102629

> <pubmed_id>
25363711

> <molregno>
1823926

> <chembl_id>
CHEMBL3359754

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3CCOCC3)cc12

> <full_mwt>
432.46

> <full_molformula>
C24H21FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 10  9  2  0
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M  END
> <activity_id>
15102630

> <pubmed_id>
25363711

> <molregno>
1823925

> <chembl_id>
CHEMBL3359753

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCCOC3)cc12

> <full_mwt>
430.44

> <full_molformula>
C24H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 10  9  2  0
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M  END
> <activity_id>
15102631

> <pubmed_id>
25363711

> <molregno>
1823924

> <chembl_id>
CHEMBL3359752

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCOCC3)cc12

> <full_mwt>
430.44

> <full_molformula>
C24H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15102632

> <pubmed_id>
25363711

> <molregno>
1823923

> <chembl_id>
CHEMBL3359751

> <canonical_smiles>
COC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <full_mwt>
450.47

> <full_molformula>
C24H23FN4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 13  1  1  0
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M  END
> <activity_id>
15102633

> <pubmed_id>
25363711

> <molregno>
1823922

> <chembl_id>
CHEMBL3359750

> <canonical_smiles>
CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)cnc1O2

> <full_mwt>
417.47

> <full_molformula>
C23H23N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 21 32  1  0
M  END
> <activity_id>
15102634

> <pubmed_id>
25363711

> <molregno>
1823921

> <chembl_id>
CHEMBL3359749

> <canonical_smiles>
CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <full_mwt>
434.47

> <full_molformula>
C24H23FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 10  9  2  0
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 13  1  1  0
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 25 20  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
15102635

> <pubmed_id>
25363711

> <molregno>
1823920

> <chembl_id>
CHEMBL3359748

> <canonical_smiles>
CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2

> <full_mwt>
416.48

> <full_molformula>
C24H24N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
15102636

> <pubmed_id>
25363711

> <molregno>
1823919

> <chembl_id>
CHEMBL3359747

> <canonical_smiles>
CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <full_mwt>
417.47

> <full_molformula>
C23H23N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.2610   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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M  END
> <activity_id>
15102637

> <pubmed_id>
25363711

> <molregno>
1818809

> <chembl_id>
CHEMBL3354688

> <canonical_smiles>
CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <full_mwt>
416.48

> <full_molformula>
C24H24N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   13.5647  -22.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2723  -22.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6443  -22.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3506  -21.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0568  -21.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7660  -21.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0538  -20.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7617  -20.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6855  -20.8010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4735  -21.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 17 26  1  0
 26 27  3  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 21 32  1  0
 31 33  1  0
M  END
> <activity_id>
15102693

> <pubmed_id>
25363711

> <molregno>
1823933

> <chembl_id>
CHEMBL3359761

> <canonical_smiles>
COC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <full_mwt>
444.47

> <full_molformula>
C25H21FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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   30.9179  -20.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 17 26  1  0
 26 27  3  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 21 32  1  0
M  END
> <activity_id>
15102694

> <pubmed_id>
25363711

> <molregno>
1823934

> <chembl_id>
CHEMBL3359762

> <canonical_smiles>
CC(C)(O)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <full_mwt>
430.44

> <full_molformula>
C24H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    9.8888  -26.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8847  -25.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069  -26.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5150  -27.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5184  -26.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
 14 15  1  0
 14  5  1  0
 15 16  1  0
 16 18  1  0
 17  5  1  0
 17 18  2  0
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 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8 23  1  0
 24 25  2  0
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 27 28  1  0
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 29 24  1  0
 10 24  1  0
 21 30  1  0
 30 31  3  0
 31  1  1  0
  1 32  1  0
 25 33  1  0
M  END
> <activity_id>
15102695

> <pubmed_id>
25363711

> <molregno>
1823935

> <chembl_id>
CHEMBL3359763

> <canonical_smiles>
CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1

> <full_mwt>
442.45

> <full_molformula>
C25H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 56 58  0  0  0  0  0  0  0  0999 V2000
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   10.9527   -5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5993   -5.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0
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 29 30  1  0
 29 31  2  0
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 30 33  1  0
 34  4  1  0
 34 35  1  0
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 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
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M  END
> <activity_id>
15107166

> <pubmed_id>
25313332

> <molregno>
1727819

> <chembl_id>
CHEMBL3221409

> <canonical_smiles>
CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C

> <full_mwt>
755.01

> <full_molformula>
C41H66N6O7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 52 54  0  0  0  0  0  0  0  0999 V2000
    7.7674   -5.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9925   -4.8742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4833   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0558   -3.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -3.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -2.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1561   -6.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153   -7.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504   -7.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -6.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2414   -7.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715   -6.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6317   -9.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322  -10.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566   -9.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674   -8.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6373   -8.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0976   -8.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4277   -6.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6318   -5.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3265   -4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2820   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827   -6.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534   -6.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0113   -6.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7318   -6.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7782   -5.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -8.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993   -5.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  1
  1  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
 11 47  1  1
 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 34 52  1  1
M  END
> <activity_id>
15107167

> <pubmed_id>
25313332

> <molregno>
1727813

> <chembl_id>
CHEMBL3221403

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <full_mwt>
712.93

> <full_molformula>
C38H60N6O7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 29 30  1  0
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 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
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 44 39  1  0
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 48 50  2  0
 20 51  1  0
 47 52  1  0
 52 53  1  0
 52 54  1  0
 34 55  1  1
M  END
> <activity_id>
15107168

> <pubmed_id>
25313332

> <molregno>
1727820

> <chembl_id>
CHEMBL3221410

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <full_mwt>
755.01

> <full_molformula>
C41H66N6O7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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  1  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
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 15 16  1  6
 16 17  1  0
 17 18  1  0
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 15 20  1  0
 20 21  1  0
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 21 23  2  0
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 22 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
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 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 47 52  1  0
 34 53  1  1
M  END
> <activity_id>
15107169

> <pubmed_id>
25313332

> <molregno>
1727821

> <chembl_id>
CHEMBL3221411

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <full_mwt>
728.93

> <full_molformula>
C38H60N6O8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 34  4  1  0
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 37  4  1  0
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 20 51  1  0
 47 52  1  1
 47 53  1  0
 34 54  1  1
 11 55  1  6
M  END
> <activity_id>
15107170

> <pubmed_id>
25313332

> <molregno>
1727818

> <chembl_id>
CHEMBL3221408

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <full_mwt>
742.96

> <full_molformula>
C39H62N6O8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 29 30  1  0
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 34  4  1  0
 34 35  1  0
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 36 37  1  0
 37  4  1  0
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 55 56  1  0
 56 57  2  0
 57 52  1  0
 55 58  1  0
 34 59  1  1
M  END
> <activity_id>
15107171

> <pubmed_id>
25313332

> <molregno>
1727814

> <chembl_id>
CHEMBL3221404

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <full_mwt>
805.03

> <full_molformula>
C44H64N6O8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   11.3899  -12.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008  -10.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309  -10.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5707  -11.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0310  -10.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3610   -9.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5651   -7.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2598   -7.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454   -6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2223   -6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8442   -6.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7611  -10.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4551  -10.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1845  -10.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2153   -9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9446   -9.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -8.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166   -7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8859   -8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6651   -8.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7114   -8.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7145  -11.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7291   -6.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775   -5.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900   -4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385   -4.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326   -8.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  1
  1  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
 11 47  1  1
 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 34 56  1  1
M  END
> <activity_id>
15107172

> <pubmed_id>
25313332

> <molregno>
1727806

> <chembl_id>
CHEMBL3221396

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <full_mwt>
770.03

> <full_molformula>
C41H67N7O7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   10.4166   -6.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9891   -6.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -5.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1655  -12.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899  -12.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008  -10.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5707  -11.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0454   -6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7611  -10.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4551  -10.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1845  -10.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  1
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  7  8  2  0
  6  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
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 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
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 26 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
 11 47  1  1
 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 47 52  1  0
 52 53  1  0
 52 54  2  0
 34 55  1  1
M  END
> <activity_id>
15107173

> <pubmed_id>
25313332

> <molregno>
1727817

> <chembl_id>
CHEMBL3221407

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <full_mwt>
756.94

> <full_molformula>
C39H60N6O9

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 52 54  0  0  0  0  0  0  0  0999 V2000
   10.3339   -4.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3316   -5.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061   -5.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6159   -6.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414   -6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7573   -4.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3782   -2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869   -2.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0891   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3814   -0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0
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 20 21  1  0
 24 25  1  0
 28 32  1  0
  2  1  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  0
 10  9  1  0
 10 12  1  0
 12 11  2  0
 10 13  1  1
 13 14  1  0
 14 15  1  0
 14 16  1  0
 18 17  1  0
 18 20  1  0
 20 19  2  0
 21 22  1  0
 22 24  1  0
 24 23  2  0
 25 26  1  0
 26 28  1  0
 28 27  2  0
 26 29  1  0
 30 31  1  0
 31 29  1  0
 30 25  1  0
 33 32  1  0
 33 35  1  0
 35 34  2  0
 33 36  1  1
 22 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  1  0
 18 41  1  1
 36 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 45 48  1  0
  1 35  1  0
 41 49  1  0
 49 50  1  0
 49 51  1  0
 26 52  1  1
M  END
> <activity_id>
15107174

> <pubmed_id>
25313332

> <molregno>
1794720

> <chembl_id>
CHEMBL3342575

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O

> <full_mwt>
712.93

> <full_molformula>
C38H60N6O7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 56 58  0  0  0  0  0  0  0  0999 V2000
    9.9006   -5.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
 28 32  1  0
  2  1  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  0
 10  9  1  0
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 21 22  1  0
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  1 52  1  0
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M  END
> <activity_id>
15107175

> <pubmed_id>
25313332

> <molregno>
1794721

> <chembl_id>
CHEMBL3342576

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C1=O

> <full_mwt>
769.04

> <full_molformula>
C42H68N6O7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 10  9  1  0
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 17 56  1  0
 26 57  1  1
M  END
> <activity_id>
15107176

> <pubmed_id>
25313332

> <molregno>
1794722

> <chembl_id>
CHEMBL3342577

> <canonical_smiles>
CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C

> <full_mwt>
783.07

> <full_molformula>
C43H70N6O7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    7.9899   -3.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0
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 20 21  1  0
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 28 32  1  0
  2  1  1  0
  2  4  1  0
  4  3  2  0
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  6  7  1  0
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  1 35  1  0
 41 49  1  0
 49 50  1  0
 49 51  1  0
 26 52  1  1
M  END
> <activity_id>
15107177

> <pubmed_id>
25313332

> <molregno>
1794723

> <chembl_id>
CHEMBL3342578

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O

> <full_mwt>
712.93

> <full_molformula>
C38H60N6O7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 34  4  1  0
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 37  4  1  0
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 34 57  1  1
M  END
> <activity_id>
15107178

> <pubmed_id>
25313332

> <molregno>
1727807

> <chembl_id>
CHEMBL3221397

> <canonical_smiles>
CNCCCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C

> <full_mwt>
784.06

> <full_molformula>
C42H69N7O7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 49 50  2  0
 49 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  1
 57 58  1  0
 58 59  1  0
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 61 62  1  0
 61 63  1  0
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 63 65  1  0
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 78 79  1  0
 79 80  1  0
 79 81  1  0
 81  3  1  0
 81 82  2  0
 65 83  1  1
 83 84  1  0
 83 85  1  0
M  END
> <activity_id>
15107179

> <pubmed_id>
25313332

> <molregno>
72873

> <chembl_id>
CHEMBL160

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <full_mwt>
1202.63

> <full_molformula>
C62H111N11O12

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 59 60  1  0
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 61 56  1  0
  1 62  1  0
 23 63  1  6
 15 64  1  6
M  END
> <activity_id>
15107180

> <pubmed_id>
25313332

> <molregno>
1794724

> <chembl_id>
CHEMBL3342579

> <canonical_smiles>
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O

> <full_mwt>
849.05

> <full_molformula>
C47H60N8O7

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 62 64  2  0
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 66 69  1  0
M  END
> <activity_id>
15107181

> <pubmed_id>
25313332

> <molregno>
392195

> <chembl_id>
CHEMBL395429

> <canonical_smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

> <full_mwt>
1007.21

> <full_molformula>
C43H66N12O12S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 13  8  1  0
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M  END
> <activity_id>
15107182

> <pubmed_id>
25313332

> <molregno>
440392

> <chembl_id>
CHEMBL408398

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

> <full_mwt>
835.97

> <full_molformula>
C43H53N11O7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   23.2653   -6.6889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2667   -5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7994   -6.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
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 10 11  1  0
 11 12  2  0
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  8 13  2  0
 13 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
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  3  7  1  0
  3  8  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 21 27  1  0
 10 22  1  0
  1 28  1  0
  6 29  1  1
  7 30  1  6
M  END
> <activity_id>
15112392

> <pubmed_id>
25411915

> <molregno>
1821807

> <chembl_id>
CHEMBL3357656

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCCO[C@@H]12

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  3  2  1  6
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  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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  3  7  1  0
  3  8  1  0
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  6 20  1  1
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 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 22 28  1  0
 10 23  1  0
  1 29  1  0
  7 30  1  6
M  END
> <activity_id>
15112393

> <pubmed_id>
25411915

> <molregno>
1821809

> <chembl_id>
CHEMBL3357658

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@]1(C)CCCO[C@@H]12

> <full_mwt>
396.42

> <full_molformula>
C21H21FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   10.9029  -11.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  3  2  1  6
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  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
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 16 17  1  0
 17 18  1  0
  6 15  1  0
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  3  7  1  0
  3  8  1  0
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 26 27  1  0
 22 27  2  0
 22 28  1  0
 10 23  1  0
  1 29  1  0
  7 30  1  1
M  END
> <activity_id>
15112394

> <pubmed_id>
25411915

> <molregno>
1821810

> <chembl_id>
CHEMBL3357659

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCCO[C@@H]21

> <full_mwt>
396.42

> <full_molformula>
C21H21FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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   29.5797  -11.3430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.4074  -10.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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  4  7  1  0
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 25 26  1  0
 21 26  2  0
 21 27  1  0
 10 22  1  0
  7 28  1  6
M  END
> <activity_id>
15112395

> <pubmed_id>
25411915

> <molregno>
1821812

> <chembl_id>
CHEMBL3357661

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  2  0
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  1  5  1  0
  6  7  1  0
  8  9  1  0
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 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 15  1  0
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  4  7  1  0
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 10 22  1  0
  7 28  1  1
M  END
> <activity_id>
15112396

> <pubmed_id>
25411915

> <molregno>
1821813

> <chembl_id>
CHEMBL3357662

> <canonical_smiles>
C[C@@]12CCCO[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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  4  5  1  0
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  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  9 10  1  0
  1 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 11  1  0
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M  END
> <activity_id>
15112397

> <pubmed_id>
25411915

> <molregno>
1821814

> <chembl_id>
CHEMBL3357663

> <canonical_smiles>
NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12

> <full_mwt>
371.44

> <full_molformula>
C19H18FN3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15112398

> <pubmed_id>
25411915

> <molregno>
1821815

> <chembl_id>
CHEMBL3357664

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <full_mwt>
385.46

> <full_molformula>
C20H20FN3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   28.6640  -16.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
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 13 14  1  0
  6 14  1  0
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 16 17  1  0
 17 18  1  0
  6 15  1  0
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  4  8  1  0
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 25 26  1  0
 21 26  2  0
 24 27  1  0
 10 22  1  0
  7 28  1  6
M  END
> <activity_id>
15112399

> <pubmed_id>
25411915

> <molregno>
1821816

> <chembl_id>
CHEMBL3357665

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2

> <full_mwt>
385.85

> <full_molformula>
C20H20ClN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6 22  1  0
  2 28  1  6
M  END
> <activity_id>
15112400

> <pubmed_id>
25411915

> <molregno>
1821817

> <chembl_id>
CHEMBL3357666

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2

> <full_mwt>
401.92

> <full_molformula>
C20H20ClN3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 11 12  2  0
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 13 14  1  0
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 16 17  1  0
 17 18  1  0
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 25 26  1  0
 21 26  2  0
 25 27  1  0
 23 28  1  0
 10 21  1  0
  7 29  1  6
M  END
> <activity_id>
15112401

> <pubmed_id>
25411915

> <molregno>
1821818

> <chembl_id>
CHEMBL3357667

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2

> <full_mwt>
402.85

> <full_molformula>
C21H20ClFN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   27.2504  -22.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  8  9  1  0
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  6 21  1  0
  2 29  1  6
M  END
> <activity_id>
15112402

> <pubmed_id>
25411915

> <molregno>
1821819

> <chembl_id>
CHEMBL3357668

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2

> <full_mwt>
418.92

> <full_molformula>
C21H20ClFN2O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  6
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  8  2  2  0
  9  2  1  0
 10  1  1  0
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 14 21  1  0
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 16  4  1  0
 17  8  1  0
 18 15  2  0
 19 17  2  0
 20  7  1  0
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 23  5  1  0
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 28 26  1  0
  4 29  1  6
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 19 12  1  0
 28 23  1  0
 27 21  2  0
M  END
> <activity_id>
15112403

> <pubmed_id>
25411915

> <molregno>
1821820

> <chembl_id>
CHEMBL3357669

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2

> <full_mwt>
375.43

> <full_molformula>
C22H21N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   13.6776  -23.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2732  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037  -22.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6776  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4601  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6995  -22.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0515  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078  -22.3366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123  -23.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8910  -22.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2732  -25.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8340  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4601  -25.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4878  -20.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2955  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7041  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8340  -25.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209  -25.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7041  -22.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1086  -23.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3050  -21.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  6
  4  1  1  0
  5  4  1  0
  6  8  1  0
  7  3  2  0
  8  2  2  0
  9  2  1  0
 10  1  1  0
 11 10  1  0
 12  9  2  0
 13 14  3  0
 14 21  1  0
 15 12  1  0
 16  4  1  0
 17  8  1  0
 18 15  2  0
 19 17  2  0
 20  7  1  0
 21 18  1  0
  5 22  1  1
 23  5  1  0
 24 15  1  0
 25 24  2  0
 26 16  1  0
 27 25  1  0
 28 26  1  0
  4 29  1  6
  7 11  1  0
  6  5  1  0
 19 12  1  0
 28 23  1  0
 27 21  2  0
M  END
> <activity_id>
15112404

> <pubmed_id>
25411915

> <molregno>
1821820

> <chembl_id>
CHEMBL3357669

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2

> <full_mwt>
375.43

> <full_molformula>
C22H21N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   15.0988  -30.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5074  -30.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0988  -31.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898  -31.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8812  -30.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4768  -28.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1600  -30.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7555  -29.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7555  -30.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1362  -29.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5644  -30.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7544  -27.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5709  -28.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 17 18  1  0
  9 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  9 19  1  0
 10 22  1  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 11 25  1  6
 11 26  1  0
  9 27  1  1
 24 28  1  0
  4 14  1  0
 10 29  1  6
M  END
> <activity_id>
15112405

> <pubmed_id>
25411915

> <molregno>
1821821

> <chembl_id>
CHEMBL3357670

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2

> <full_mwt>
391.5

> <full_molformula>
C22H21N3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   25.9335  -31.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1204  -31.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8699  -30.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5249  -30.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1840  -30.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8240  -28.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8240  -29.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2298  -29.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9307  -30.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6356  -29.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6356  -28.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3406  -30.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3406  -30.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0414  -29.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7423  -30.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8240  -28.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4634  -30.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 15  1  0
  7 18  1  0
  4  7  1  0
  4  8  1  0
  2 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 10 23  1  0
  6 26  1  1
  7 27  1  6
M  END
> <activity_id>
15112406

> <pubmed_id>
25411915

> <molregno>
1821822

> <chembl_id>
CHEMBL3357671

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <full_mwt>
352.39

> <full_molformula>
C19H20N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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   26.0581   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7589   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4639   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1647   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8697   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8697   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4639   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7589   -0.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3531   -0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6523   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3531   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1039   -2.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4181   -2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8784   -3.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9763   -2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2755   -3.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5746   -2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5746   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2755   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9763   -1.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0581    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6974   -2.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  9 10  1  0
  1 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 11  1  0
  2 14  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
  3 17  1  6
  3 18  1  0
 16 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
  6 23  1  0
  1 26  1  1
  2 27  1  6
M  END
> <activity_id>
15112407

> <pubmed_id>
25411915

> <molregno>
1821823

> <chembl_id>
CHEMBL3357672

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <full_mwt>
368.46

> <full_molformula>
C19H20N4O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2962   -5.9635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
M  END
> <activity_id>
15112408

> <pubmed_id>
25411915

> <molregno>
1623728

> <chembl_id>
CHEMBL3127106

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15146115

> <pubmed_id>
25613679

> <molregno>
1827851

> <chembl_id>
CHEMBL3394039

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12

> <full_mwt>
430.44

> <full_molformula>
C24H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15146116

> <pubmed_id>
25613679

> <molregno>
1827852

> <chembl_id>
CHEMBL3394040

> <canonical_smiles>
CC1(C)C=C(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1

> <full_mwt>
458.49

> <full_molformula>
C26H23FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15146117

> <pubmed_id>
25613679

> <molregno>
1827853

> <chembl_id>
CHEMBL3394041

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCCOC3)cc12

> <full_mwt>
430.44

> <full_molformula>
C24H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15146118

> <pubmed_id>
25613679

> <molregno>
1827854

> <chembl_id>
CHEMBL3394042

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12

> <full_mwt>
432.46

> <full_molformula>
C24H21FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 31 32  1  0
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M  END
> <activity_id>
15146119

> <pubmed_id>
25613679

> <molregno>
1827855

> <chembl_id>
CHEMBL3394043

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCCOC3)cc12

> <full_mwt>
432.46

> <full_molformula>
C24H21FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15146120

> <pubmed_id>
25613679

> <molregno>
1827856

> <chembl_id>
CHEMBL3394044

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@@H]3CCCCO3)cc12

> <full_mwt>
432.46

> <full_molformula>
C24H21FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15146121

> <pubmed_id>
25613679

> <molregno>
1827857

> <chembl_id>
CHEMBL3394045

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@H]3CCCCO3)cc12

> <full_mwt>
432.46

> <full_molformula>
C24H21FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15146122

> <pubmed_id>
25613679

> <molregno>
1827858

> <chembl_id>
CHEMBL3394046

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCOCC3)cc12

> <full_mwt>
433.44

> <full_molformula>
C23H20FN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15146123

> <pubmed_id>
25613679

> <molregno>
1827859

> <chembl_id>
CHEMBL3394047

> <canonical_smiles>
CC1(C)CN(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1

> <full_mwt>
461.5

> <full_molformula>
C25H24FN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15146124

> <pubmed_id>
25613679

> <molregno>
1827860

> <chembl_id>
CHEMBL3394048

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)CC3)cc12

> <full_mwt>
467.45

> <full_molformula>
C24H20F3N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15146125

> <pubmed_id>
25613679

> <molregno>
1827861

> <chembl_id>
CHEMBL3394049

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)C3)cc12

> <full_mwt>
453.42

> <full_molformula>
C23H18F3N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
15146126

> <pubmed_id>
25613679

> <molregno>
1827862

> <chembl_id>
CHEMBL3394050

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@H](F)C3)cc12

> <full_mwt>
435.43

> <full_molformula>
C23H19F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  4  5  1  0
  5  6  2  0
  6  2  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
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 14  2  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 14  1  0
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 18 28  1  0
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 29 30  1  0
 30  1  1  0
  1 31  1  0
 31 28  1  0
  1 32  1  6
M  END
> <activity_id>
15146127

> <pubmed_id>
25613679

> <molregno>
1827863

> <chembl_id>
CHEMBL3394051

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@@H](F)C3)cc12

> <full_mwt>
435.43

> <full_molformula>
C23H19F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  3  4  1  0
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  5  1  1  0
  6  7  2  0
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 10  9  2  0
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 27 28  2  0
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 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
15146128

> <pubmed_id>
25613679

> <molregno>
1827864

> <chembl_id>
CHEMBL3394052

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccc3)cc12

> <full_mwt>
424.44

> <full_molformula>
C25H17FN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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 10  9  2  0
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 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
15146129

> <pubmed_id>
25613679

> <molregno>
1827865

> <chembl_id>
CHEMBL3394053

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccn3)cc12

> <full_mwt>
425.42

> <full_molformula>
C24H16FN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 17 27  1  0
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 28 29  1  0
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M  END
> <activity_id>
15146130

> <pubmed_id>
25613679

> <molregno>
1827866

> <chembl_id>
CHEMBL3394054

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3cccnc3)cc12

> <full_mwt>
425.42

> <full_molformula>
C24H16FN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15146131

> <pubmed_id>
25613679

> <molregno>
1827867

> <chembl_id>
CHEMBL3394055

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccncc3)cc12

> <full_mwt>
425.42

> <full_molformula>
C24H16FN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0
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 10  9  2  0
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 32 27  1  0
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M  END
> <activity_id>
15146132

> <pubmed_id>
25613679

> <molregno>
1827868

> <chembl_id>
CHEMBL3394056

> <canonical_smiles>
Cc1cc(-c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)ccn1

> <full_mwt>
439.45

> <full_molformula>
C25H18FN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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  4  5  2  0
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 10  9  2  0
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 10  1  1  0
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M  END
> <activity_id>
15146133

> <pubmed_id>
25613679

> <molregno>
1827869

> <chembl_id>
CHEMBL3394057

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12

> <full_mwt>
443.41

> <full_molformula>
C24H15F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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 27 28  2  0
 27 32  1  0
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 29 30  1  0
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 31 32  1  0
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M  END
> <activity_id>
15146134

> <pubmed_id>
25613679

> <molregno>
1827870

> <chembl_id>
CHEMBL3394058

> <canonical_smiles>
NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12

> <full_mwt>
429.45

> <full_molformula>
C25H20FN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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M  END
> <activity_id>
15146135

> <pubmed_id>
25613679

> <molregno>
1818839

> <chembl_id>
CHEMBL3354718

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCOCC3)cc12

> <full_mwt>
447.44

> <full_molformula>
C25H19F2N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
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 29 21  1  0
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 30 18  1  0
M  END
> <activity_id>
15199065

> <pubmed_id>
25838147

> <molregno>
1836648

> <chembl_id>
CHEMBL3409876

> <canonical_smiles>
COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1

> <full_mwt>
405.43

> <full_molformula>
C24H20FNO4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 22 29  1  0
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M  END
> <activity_id>
15201511

> <pubmed_id>
25603482

> <molregno>
1836358

> <chembl_id>
CHEMBL3409589

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(F)c(Cl)c1

> <full_mwt>
444.89

> <full_molformula>
C22H22ClFN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 29 30  1  0
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 31 24  1  0
M  END
> <activity_id>
15202815

> <pubmed_id>
25603482

> <molregno>
1836357

> <chembl_id>
CHEMBL3409588

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1

> <full_mwt>
444.89

> <full_molformula>
C22H22ClFN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15202823

> <pubmed_id>
25603482

> <molregno>
1836356

> <chembl_id>
CHEMBL3409587

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(F)c1

> <full_mwt>
410.45

> <full_molformula>
C22H23FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  1  0  0  0  0  0999 V2000
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 21 22  1  0
 22 17  1  0
 15 23  2  0
 23 11  1  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
M  END
> <activity_id>
15202831

> <pubmed_id>
25603482

> <molregno>
1836355

> <chembl_id>
CHEMBL3409586

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(Cl)c1

> <full_mwt>
426.9

> <full_molformula>
C22H23ClN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   -2.7958   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  6  1  0
  4  2  1  0
  5  1  1  0
  6  5  2  0
  7  9  1  0
  8  1  1  0
  9 19  1  0
 10  3  1  0
 11  7  1  0
 12  6  1  0
 13 14  1  0
 14 12  2  0
 15 11  1  0
 16  8  1  0
 17  8  1  0
 18 16  1  0
 19 17  1  0
 20  7  2  0
 21 11  2  0
 22 15  1  0
 23 21  1  0
 24  4  1  0
 25 13  1  0
 26 14  1  0
 27 26  1  0
 28 25  1  0
  3  4  2  0
  9 18  1  0
 10 13  2  0
 22 23  2  0
M  END
> <activity_id>
15456529

> <pubmed_id>
22855735

> <molregno>
97

> <chembl_id>
CHEMBL2

> <canonical_smiles>
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC

> <full_mwt>
383.41

> <full_molformula>
C19H21N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    4.3368   -9.7275    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
  2  5  1  0
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 12  2  2  0
 13  2  2  0
 14  7  1  0
 15  9  2  0
 16 10  1  0
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 20  8  1  0
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 23  2  1  0
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 26  5  1  0
 27 21  1  0
 28 22  2  0
 29 24  1  0
 18 30  1  6
 25 31  1  6
 32 20  1  0
 33 20  1  0
  6  8  2  0
 24 27  2  0
 35 38  1  0
 36 34  1  0
 37 34  2  0
 38 34  1  0
 39 40  1  0
 40 36  2  0
 41 37  1  0
 42 39  1  0
 43 44  1  0
 44 51  1  0
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 46 35  2  0
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 49 43  1  0
 50 43  2  0
 51 52  1  0
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 53 41  1  0
 54 47  2  0
 55 47  1  0
 56 35  1  0
 57 61  1  0
 58 48  1  0
 59 38  1  0
 60 54  1  0
 61 55  2  0
 62 57  1  0
 51 63  1  6
 58 64  1  6
 65 53  1  0
 66 53  1  0
 39 41  2  0
 57 60  2  0
M  CHG  3  16  -1  49  -1  67   2
M  END
> <activity_id>
15456530

> <pubmed_id>
22855735

> <molregno>
1123018

> <chembl_id>
CHEMBL1744447

> <canonical_smiles>
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]

> <full_mwt>
1001.15

> <full_molformula>
C44H54CaF2N6O12S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.0251   -8.7656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -6.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  7 10  1  0
  7 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 13  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  4 21  1  0
  3 22  1  0
  9 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  9  1  0
 25 28  1  0
 27 29  1  0
 13 30  1  0
M  END
> <activity_id>
15461645

> <pubmed_id>
22315332

> <molregno>
1420377

> <chembl_id>
CHEMBL2146883

> <canonical_smiles>
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1

> <full_mwt>
531.32

> <full_molformula>
C21H21F3IN3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   -2.5672  -10.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5617  -11.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598  -12.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2521  -14.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3384  -12.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356  -11.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  6  8  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  5  9  1  0
 13 15  1  0
 11 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  1
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 30  1  0
M  END
> <activity_id>
15611938

> <pubmed_id>
25466195

> <molregno>
1947251

> <chembl_id>
CHEMBL3581197

> <canonical_smiles>
C[C@@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1

> <full_mwt>
561.91

> <full_molformula>
C28H23Cl3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   -9.0858   -5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1280   -4.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  6  2  0
  6  1  1  0
  4  7  1  0
  6  8  1  0
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  9 14  1  0
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 22 23  2  0
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  3 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  3  0
 23 29  1  0
M  END
> <activity_id>
15611939

> <pubmed_id>
25466195

> <molregno>
1947255

> <chembl_id>
CHEMBL3581201

> <canonical_smiles>
CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3C#N)=C(O)C2)c1Cl

> <full_mwt>
464.37

> <full_molformula>
C22H19Cl2NO4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 26 31  1  0
 27 28  1  0
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 29 30  1  0
 30 31  1  0
 32 33  1  0
 20 32  1  0
M  END
> <activity_id>
15611940

> <pubmed_id>
25466195

> <molregno>
1947259

> <chembl_id>
CHEMBL3581205

> <canonical_smiles>
COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(NC4CCOCC4)c3Cl)CC2=O)c1

> <full_mwt>
528.89

> <full_molformula>
C24H24Cl3NO4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0
  5 10  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
  3 11  2  0
 10 12  2  0
  9 13  1  0
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 14 15  1  0
 16 17  1  0
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M  END
> <activity_id>
15617457

> <pubmed_id>
26005540

> <molregno>
1946824

> <chembl_id>
CHEMBL3580774

> <canonical_smiles>
Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1

> <full_mwt>
492.47

> <full_molformula>
C24H24F4N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   -1.3070   -9.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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 21 24  1  6
M  END
> <activity_id>
15619183

> <pubmed_id>
26030457

> <molregno>
1947014

> <chembl_id>
CHEMBL3580962

> <canonical_smiles>
N[C@H]1CC[C@H](CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1

> <full_mwt>
327.44

> <full_molformula>
C17H25N7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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M  END
> <activity_id>
15619184

> <pubmed_id>
26030457

> <molregno>
1947024

> <chembl_id>
CHEMBL3580972

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]cnc2c1

> <full_mwt>
360.43

> <full_molformula>
C19H20N8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 15  1  1  0
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 26 22  1  0
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M  END
> <activity_id>
15619185

> <pubmed_id>
26030457

> <molregno>
1947026

> <chembl_id>
CHEMBL3580974

> <canonical_smiles>
Clc1c(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)ccc2[nH]cnc12

> <full_mwt>
380.84

> <full_molformula>
C18H17ClN8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 15  1  1  0
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M  END
> <activity_id>
15619186

> <pubmed_id>
26030457

> <molregno>
1947027

> <chembl_id>
CHEMBL3580975

> <canonical_smiles>
CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1

> <full_mwt>
394.87

> <full_molformula>
C19H19ClN8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
15619187

> <pubmed_id>
26030457

> <molregno>
1947028

> <chembl_id>
CHEMBL3580976

> <canonical_smiles>
CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1

> <full_mwt>
408.9

> <full_molformula>
C20H21ClN8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 18 20  2  0
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M  END
> <activity_id>
15643965

> <pubmed_id>
26101574

> <molregno>
1951594

> <chembl_id>
CHEMBL3590435

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3cccnc23)c(C(N)=O)n1

> <full_mwt>
285.27

> <full_molformula>
C12H11N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2216    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2559    0.8558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
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M  END
> <activity_id>
15643966

> <pubmed_id>
26101574

> <molregno>
1951595

> <chembl_id>
CHEMBL3590436

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(CCCN)nc23)c(C(N)=O)n1

> <full_mwt>
342.36

> <full_molformula>
C15H18N8O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
15643971

> <pubmed_id>
26101574

> <molregno>
1951633

> <chembl_id>
CHEMBL3590473

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@H]4CCCC[C@H]4N)nc23)c(C(N)=O)n1

> <full_mwt>
397.44

> <full_molformula>
C18H23N9O2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
15643972

> <pubmed_id>
26101574

> <molregno>
1951635

> <chembl_id>
CHEMBL3590475

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)cn1

> <full_mwt>
354.42

> <full_molformula>
C17H22N8O

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
15643973

> <pubmed_id>
26101574

> <molregno>
1951636

> <chembl_id>
CHEMBL3590476

> <canonical_smiles>
COCc1nn(C)cc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3N)nc12

> <full_mwt>
398.47

> <full_molformula>
C19H26N8O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 21 26  1  6
 17 27  1  0
 27 28  3  0
M  END
> <activity_id>
15643974

> <pubmed_id>
26101574

> <molregno>
1951637

> <chembl_id>
CHEMBL3590477

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1

> <full_mwt>
379.43

> <full_molformula>
C18H21N9O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <activity_id>
15643975

> <pubmed_id>
26101574

> <molregno>
1951638

> <chembl_id>
CHEMBL3590478

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1

> <full_mwt>
422.42

> <full_molformula>
C18H21F3N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
15643976

> <pubmed_id>
26101574

> <molregno>
1951639

> <chembl_id>
CHEMBL3590479

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1

> <full_mwt>
404.43

> <full_molformula>
C18H22F2N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1196    4.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0842    3.7952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    5.7013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202    4.9873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    3.4333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  1  0
 27 33  1  0
M  END
> <activity_id>
15643977

> <pubmed_id>
26101574

> <molregno>
1951640

> <chembl_id>
CHEMBL3590480

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)C(F)(F)F)n1

> <full_mwt>
472.42

> <full_molformula>
C19H21F5N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0851    3.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    4.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
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  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 15 18  1  0
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 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
M  END
> <activity_id>
15643978

> <pubmed_id>
26101574

> <molregno>
1951641

> <chembl_id>
CHEMBL3590481

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(-c2nnco2)n1

> <full_mwt>
422.45

> <full_molformula>
C19H22N10O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    3.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941    2.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    3.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    4.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
15643979

> <pubmed_id>
26101574

> <molregno>
1951642

> <chembl_id>
CHEMBL3590482

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(-c2ccncc2)n1

> <full_mwt>
431.5

> <full_molformula>
C22H25N9O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    3.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    1.6267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    3.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    4.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
15643980

> <pubmed_id>
26101574

> <molregno>
1951643

> <chembl_id>
CHEMBL3590483

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(-c2cncnc2)n1

> <full_mwt>
432.49

> <full_molformula>
C21H24N10O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <activity_id>
15643981

> <pubmed_id>
26101574

> <molregno>
1951644

> <chembl_id>
CHEMBL3590484

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(NC4CCCCC4)nc23)c(C(F)(F)F)n1

> <full_mwt>
407.4

> <full_molformula>
C18H20F3N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <activity_id>
15643982

> <pubmed_id>
26101574

> <molregno>
1951645

> <chembl_id>
CHEMBL3590485

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4O)nc23)c(C(F)(F)F)n1

> <full_mwt>
423.4

> <full_molformula>
C18H20F3N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
15643983

> <pubmed_id>
26101574

> <molregno>
1951646

> <chembl_id>
CHEMBL3590486

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4O)nc23)c(C(F)F)n1

> <full_mwt>
405.41

> <full_molformula>
C18H21F2N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
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  4  6  1  0
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  2 19  1  0
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M  END
> <activity_id>
15643984

> <pubmed_id>
26101574

> <molregno>
1951647

> <chembl_id>
CHEMBL3590487

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4CCNCC4)nc23)c(C(F)(F)F)n1

> <full_mwt>
394.36

> <full_molformula>
C16H17F3N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  2  2  0
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  3  4  2  0
  4  6  1  0
  5  6  1  0
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 17 13  1  0
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  2 19  1  0
 17 20  1  0
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 19 23  1  0
 19 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <activity_id>
15643985

> <pubmed_id>
26101574

> <molregno>
1951648

> <chembl_id>
CHEMBL3590488

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4CCNCC4)nc23)c(C(F)F)n1

> <full_mwt>
376.37

> <full_molformula>
C16H18F2N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 27 28  1  0
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 27 30  1  0
 22 31  1  0
 22 32  1  0
M  END
> <activity_id>
15643986

> <pubmed_id>
26101574

> <molregno>
1951649

> <chembl_id>
CHEMBL3590489

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nc23)c(C(F)(F)F)n1

> <full_mwt>
458.4

> <full_molformula>
C18H19F5N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0
 27 29  1  0
 22 30  1  0
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M  END
> <activity_id>
15643987

> <pubmed_id>
26101574

> <molregno>
1951650

> <chembl_id>
CHEMBL3590490

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nc23)c(C(F)F)n1

> <full_mwt>
440.41

> <full_molformula>
C18H20F4N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5291   -0.1871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4576   -2.0003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 23 30  1  0
 23 31  1  0
 27 32  1  0
M  END
> <activity_id>
15643988

> <pubmed_id>
26101574

> <molregno>
1951651

> <chembl_id>
CHEMBL3590491

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCC(F)(F)C[C@@H]4N)nc23)c(C(F)(F)F)n1

> <full_mwt>
458.4

> <full_molformula>
C18H19F5N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2386   -2.1237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326   -2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 24 31  1  0
 24 32  1  0
M  END
> <activity_id>
15643989

> <pubmed_id>
26101574

> <molregno>
1951652

> <chembl_id>
CHEMBL3590492

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nc23)c(C(F)(F)F)n1

> <full_mwt>
458.4

> <full_molformula>
C18H19F5N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185    2.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    0.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    4.3150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    4.3199    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 19 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  6
 27 30  1  0
 27 31  1  0
M  END
> <activity_id>
15643990

> <pubmed_id>
26101574

> <molregno>
1951653

> <chembl_id>
CHEMBL3590493

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)CC(F)(F)C4)nc23)c(C(F)(F)F)n1

> <full_mwt>
444.37

> <full_molformula>
C17H17F5N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185    2.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    0.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238    4.9421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 19 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  6
 27 30  1  1
M  END
> <activity_id>
15643991

> <pubmed_id>
26101574

> <molregno>
1951676

> <chembl_id>
CHEMBL3590516

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)C[C@@H](F)C4)nc23)c(C(F)(F)F)n1

> <full_mwt>
426.38

> <full_molformula>
C17H18F4N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185    2.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    0.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590    3.5868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 19 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  6
 26 30  1  1
M  END
> <activity_id>
15643992

> <pubmed_id>
26101574

> <molregno>
1951677

> <chembl_id>
CHEMBL3590517

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4CC[C@H](F)[C@@H](N)C4)nc23)c(C(F)(F)F)n1

> <full_mwt>
426.38

> <full_molformula>
C17H18F4N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 17 13  1  0
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 18 19  1  0
 18 20  2  0
 15 21  1  0
  2 22  1  0
 23 22  1  6
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 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  6
M  END
> <activity_id>
15643993

> <pubmed_id>
26101574

> <molregno>
1951634

> <chembl_id>
CHEMBL3590474

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(N)=O)n1

> <full_mwt>
397.44

> <full_molformula>
C18H23N9O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
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  2 19  1  0
 17 20  1  0
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 19 23  1  0
 19 27  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  6
 26 29  1  0
 26 30  1  0
M  END
> <activity_id>
15643994

> <pubmed_id>
26101574

> <molregno>
1951675

> <chembl_id>
CHEMBL3590515

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)CC(F)(F)C4)nc23)c(C(F)F)n1

> <full_mwt>
426.38

> <full_molformula>
C17H18F4N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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  -11.4155   12.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  5  1  0
  5  6  2  0
  6  1  1  0
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  9 10  2  0
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 28 29  1  0
 29 30  1  0
 30 26  1  0
 30 31  2  0
 29 32  1  0
M  END
> <activity_id>
15651954

> <pubmed_id>
26101579

> <molregno>
1952777

> <chembl_id>
CHEMBL3594175

> <canonical_smiles>
CN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O

> <full_mwt>
451.92

> <full_molformula>
C21H22ClN9O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6024    2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 25 26  1  0
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 22 13  1  1
 26 27  2  0
 25 28  1  0
  7 29  1  0
M  END
> <activity_id>
15651955

> <pubmed_id>
26101579

> <molregno>
1952779

> <chembl_id>
CHEMBL3594177

> <canonical_smiles>
CN1CC[C@H](c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O

> <full_mwt>
398.52

> <full_molformula>
C20H30N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    2.8800   -8.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8186  -10.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472    3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  1
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
  9 16  1  0
  9 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 22 13  1  1
 26 27  2  0
 25 28  1  0
  7 29  1  0
 29 30  1  0
M  END
> <activity_id>
15651956

> <pubmed_id>
26101579

> <molregno>
1952780

> <chembl_id>
CHEMBL3594178

> <canonical_smiles>
CCN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([C@H]3CCN(C)C3=O)[nH]n2)n1

> <full_mwt>
412.54

> <full_molformula>
C21H32N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536    6.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    6.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    7.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    4.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
M  END
> <activity_id>
15657606

> <pubmed_id>
26048793

> <molregno>
1955109

> <chembl_id>
CHEMBL3598148

> <canonical_smiles>
O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1O

> <full_mwt>
460.8

> <full_molformula>
C22H12ClF3N2O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8536    6.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    6.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
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  7  8  2  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
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 17 18  2  0
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 19 20  1  0
 19 21  2  0
 12 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 17 27  1  0
 26 28  1  0
 30 29  1  0
 31 30  1  0
 29 31  1  0
 22 29  1  0
M  END
> <activity_id>
15657607

> <pubmed_id>
26048793

> <molregno>
1953221

> <chembl_id>
CHEMBL3596279

> <canonical_smiles>
O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O

> <full_mwt>
433.85

> <full_molformula>
C23H16ClN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5972    1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  2  0
 36 31  1  0
M  END
> <activity_id>
15667067

> <pubmed_id>
26115573

> <molregno>
1956077

> <chembl_id>
CHEMBL3601185

> <canonical_smiles>
Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1

> <full_mwt>
504.62

> <full_molformula>
C26H28N6O3S

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 18  1  0
 25 29  1  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <activity_id>
15667068

> <pubmed_id>
26115573

> <molregno>
1956078

> <chembl_id>
CHEMBL3601186

> <canonical_smiles>
Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1

> <full_mwt>
490.59

> <full_molformula>
C25H26N6O3S

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -3.9086    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    3.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    3.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    7.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    5.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    8.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    8.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1077    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4100    3.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7059    2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6996    1.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3975    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1016    1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0103    3.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0461    3.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  1
 11 14  1  1
 10 15  1  6
 15 16  1  0
  4 17  1  0
 17 18  1  0
  1 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 21 25  1  0
 25 26  1  0
 19 27  2  0
 27 28  1  0
 28 31  2  0
 30 29  2  0
 29 19  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <activity_id>
15667069

> <pubmed_id>
26115573

> <molregno>
1956081

> <chembl_id>
CHEMBL3601189

> <canonical_smiles>
COc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1

> <full_mwt>
474.52

> <full_molformula>
C25H26N6O4

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
   -3.9086    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    3.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    3.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1735    8.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    8.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    8.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    3.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1077    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7059    2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1016    1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7269    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9670    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  1
 11 14  1  1
 10 15  1  6
 15 16  1  0
  4 17  1  0
 17 18  1  0
  1 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 21 25  1  0
 25 26  1  0
 19 27  2  0
 27 28  1  0
 28 31  2  0
 30 29  2  0
 29 19  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 36 26  1  0
 37 36  1  0
 26 37  1  0
M  END
> <activity_id>
15667070

> <pubmed_id>
26115573

> <molregno>
1956082

> <chembl_id>
CHEMBL3601190

> <canonical_smiles>
OC[C@H]1C[C@@H](Nc2nc(Nc3ccnc(OC4CC4)c3)ncc2-c2ccc3ccccc3n2)[C@H](O)[C@@H]1O

> <full_mwt>
500.56

> <full_molformula>
C27H28N6O4

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -3.9086    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    3.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    3.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    7.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1735    8.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    8.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    8.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2987    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  1
 11 14  1  1
 10 15  1  6
 15 16  1  0
  4 17  1  0
 17 18  1  0
  1 19  1  0
 18 20  2  0
 20 21  1  0
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 27 28  1  0
 28 31  2  0
 30 29  2  0
 29 19  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 26 36  1  0
 26 37  1  0
M  END
> <activity_id>
15667071

> <pubmed_id>
26115573

> <molregno>
1955961

> <chembl_id>
CHEMBL3601070

> <canonical_smiles>
CC(C)Oc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1

> <full_mwt>
502.58

> <full_molformula>
C27H30N6O4

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -3.9086    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    3.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6120    3.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7476    3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  1
 11 14  1  1
 10 15  1  6
 15 16  1  0
  4 17  1  0
 17 18  1  0
  1 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 19 25  2  0
 25 26  1  0
 26 29  2  0
 28 27  2  0
 27 19  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 23 34  1  0
 21 35  1  0
M  END
> <activity_id>
15667072

> <pubmed_id>
26115573

> <molregno>
1956084

> <chembl_id>
CHEMBL3601192

> <canonical_smiles>
Cc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1

> <full_mwt>
472.55

> <full_molformula>
C26H28N6O3

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    1.5110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5384    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  1
 11 14  1  1
 10 15  1  6
 15 16  1  0
  4 17  1  0
  1 18  1  0
 18 19  1  0
 19 22  1  0
 21 20  1  0
 20 18  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 29 34  1  0
M  END
> <activity_id>
15667073

> <pubmed_id>
26115573

> <molregno>
1956088

> <chembl_id>
CHEMBL3601196

> <canonical_smiles>
Cc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)cn2)cc(C)n1

> <full_mwt>
477.59

> <full_molformula>
C25H27N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 34  0  0  1  0  0  0  0  0999 V2000
    2.3906   -9.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -8.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 15 14  1  6
 15 16  1  0
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 17 18  1  0
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 19 15  1  0
 14 20  2  0
 20  9  1  0
 20 21  1  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
15693331

> <pubmed_id>
26191374

> <molregno>
1450711

> <chembl_id>
CHEMBL2220900

> <canonical_smiles>
CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1

> <full_mwt>
428.47

> <full_molformula>
C21H25FN6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   11.5914    4.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3501    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6230    5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0642    6.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
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 11  1  1  0
 10 12  1  0
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 24 30  1  0
 31 32  2  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <activity_id>
15696112

> <pubmed_id>
26212776

> <molregno>
1960503

> <chembl_id>
CHEMBL3609637

> <canonical_smiles>
COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1

> <full_mwt>
514.48

> <full_molformula>
C25H22F4N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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  1 19  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
M  END
> <activity_id>
15697477

> <pubmed_id>
26142947

> <molregno>
1960616

> <chembl_id>
CHEMBL3609749

> <canonical_smiles>
COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1

> <full_mwt>
514.48

> <full_molformula>
C25H22F4N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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    0.7442   -1.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -5.3336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7124    1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 12  1  0
  1  4  1  0
  4  5  1  0
 13  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  1 19  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
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 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 33 35  1  0
 25 36  1  0
 36 37  1  0
M  END
> <activity_id>
15697478

> <pubmed_id>
26142947

> <molregno>
1960619

> <chembl_id>
CHEMBL3609752

> <canonical_smiles>
COc1cc(-n2cnc(C)c2)ccc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1

> <full_mwt>
514.48

> <full_molformula>
C25H22F4N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    0.7442   -1.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1835   -4.1302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  1  4  1  0
  4  5  1  0
 13  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
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 14 18  1  0
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 38 39  1  0
 38 40  1  0
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M  END
> <activity_id>
15697479

> <pubmed_id>
26142947

> <molregno>
1959238

> <chembl_id>
CHEMBL3608385

> <canonical_smiles>
Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1

> <full_mwt>
582.48

> <full_molformula>
C26H21F7N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    0.7442   -1.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1203   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  5  1  0
  2  6  2  0
  3  7  1  0
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 25 36  1  0
M  END
> <activity_id>
15697480

> <pubmed_id>
26142947

> <molregno>
1960621

> <chembl_id>
CHEMBL3609754

> <canonical_smiles>
Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1

> <full_mwt>
502.45

> <full_molformula>
C24H19F5N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   11.5633   -4.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9872   -3.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8282   -5.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9069   -6.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964   -5.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2397   -7.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9697   -1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310   -0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 12  1  0
  1  4  1  0
  4  5  1  0
 13  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  1 19  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
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 22 24  1  0
 24 25  2  0
 25 26  1  0
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 27 28  1  0
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 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
M  END
> <activity_id>
15697481

> <pubmed_id>
26142947

> <molregno>
1960626

> <chembl_id>
CHEMBL3609759

> <canonical_smiles>
COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1

> <full_mwt>
515.47

> <full_molformula>
C24H21F4N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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   -4.6637    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5816    9.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
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 18 22  1  0
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  5  2  1  0
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 25 26  1  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 29 33  1  0
M  END
> <activity_id>
15698681

> <pubmed_id>
26258602

> <molregno>
1962418

> <chembl_id>
CHEMBL3613703

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)NCCc4cccc(F)c4)cc3C2)c1

> <full_mwt>
468.55

> <full_molformula>
C25H25FN2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   -4.6637    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0
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M  END
> <activity_id>
15698688

> <pubmed_id>
26258602

> <molregno>
1962419

> <chembl_id>
CHEMBL3613704

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)N(C)CCc4cccc(F)c4)cc3C2)c1

> <full_mwt>
482.58

> <full_molformula>
C26H27FN2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15698693

> <pubmed_id>
26258602

> <molregno>
1962420

> <chembl_id>
CHEMBL3613705

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C)n4)cc3C2)c1

> <full_mwt>
427.49

> <full_molformula>
C20H21N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 12  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
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 19 20  1  0
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 18 22  1  0
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  5  2  1  0
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 25 26  1  0
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 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <activity_id>
15698698

> <pubmed_id>
26258602

> <molregno>
1962421

> <chembl_id>
CHEMBL3613706

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(-c5ccccc5)n4)cc3C2)c1

> <full_mwt>
489.56

> <full_molformula>
C25H23N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   -4.6637    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9080    3.2426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0
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M  END
> <activity_id>
15698707

> <pubmed_id>
26258602

> <molregno>
1962422

> <chembl_id>
CHEMBL3613707

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(-c5ccc(F)cc5)n4)cc3C2)c1

> <full_mwt>
507.55

> <full_molformula>
C25H22FN5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15698714

> <pubmed_id>
26258602

> <molregno>
1962423

> <chembl_id>
CHEMBL3613708

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C(C)C)n4)cc3C2)c1

> <full_mwt>
455.54

> <full_molformula>
C22H25N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   -4.6637    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
15698725

> <pubmed_id>
26258602

> <molregno>
1962424

> <chembl_id>
CHEMBL3613709

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1

> <full_mwt>
467.55

> <full_molformula>
C23H25N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -4.6551    0.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6637    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
15698754

> <pubmed_id>
26258602

> <molregno>
1962425

> <chembl_id>
CHEMBL3613710

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5COC5)n4)cc3C2)c1

> <full_mwt>
469.52

> <full_molformula>
C22H23N5O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
15698759

> <pubmed_id>
26258602

> <molregno>
1962426

> <chembl_id>
CHEMBL3613711

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCCOC5)n4)cc3C2)c1

> <full_mwt>
497.58

> <full_molformula>
C24H27N5O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
15698766

> <pubmed_id>
26258602

> <molregno>
1962427

> <chembl_id>
CHEMBL3613712

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CC(F)(F)C5)n4)cc3C2)c1

> <full_mwt>
503.53

> <full_molformula>
C23H23F2N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
15726386

> <pubmed_id>
26321361

> <molregno>
1963637

> <chembl_id>
CHEMBL3617295

> <canonical_smiles>
O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1F

> <full_mwt>
446.45

> <full_molformula>
C22H17F3N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
15726416

> <pubmed_id>
26321361

> <molregno>
1963639

> <chembl_id>
CHEMBL3617297

> <canonical_smiles>
O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC2)c1c(F)cccc1F

> <full_mwt>
432.42

> <full_molformula>
C21H15F3N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  2  1  0
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 10  5  1  0
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 25 26  1  0
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 27 28  1  0
 28 29  2  0
 29 23  1  0
 25 30  1  0
M  END
> <activity_id>
15726458

> <pubmed_id>
26321361

> <molregno>
1963651

> <chembl_id>
CHEMBL3617309

> <canonical_smiles>
O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl

> <full_mwt>
444.92

> <full_molformula>
C22H18ClFN2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
15726482

> <pubmed_id>
26321361

> <molregno>
1780719

> <chembl_id>
CHEMBL3314003

> <canonical_smiles>
O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl

> <full_mwt>
462.9

> <full_molformula>
C22H17ClF2N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 19  9  2  0
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 16  4  1  0
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 21  3  1  0
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 18 14  1  0
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 13  2  1  0
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M  END
> <activity_id>
15730221

> <pubmed_id>
26288693

> <molregno>
1966824

> <chembl_id>
CHEMBL3623135

> <canonical_smiles>
Nc1ncc(C(=O)NC2CC2)c2ccc(-c3cccc(F)c3)nc12

> <full_mwt>
322.34

> <full_molformula>
C18H15FN4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 19  9  2  0
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 16  4  1  0
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 21  3  1  0
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 13  2  1  0
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 13 18  2  0
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M  END
> <activity_id>
15730222

> <pubmed_id>
26288693

> <molregno>
1966825

> <chembl_id>
CHEMBL3623136

> <canonical_smiles>
Nc1ncc(C(=O)N[C@H]2C[C@@H](O)C2)c2ccc(-c3cccc(F)c3)nc12

> <full_mwt>
352.37

> <full_molformula>
C19H17FN4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19  9  2  0
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 18 11  1  0
 16  4  1  0
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 21  3  1  0
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M  END
> <activity_id>
15730224

> <pubmed_id>
26288693

> <molregno>
1966827

> <chembl_id>
CHEMBL3623138

> <canonical_smiles>
Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12

> <full_mwt>
405.43

> <full_molformula>
C22H20FN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    1.2968  -10.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 15  1  0
 19  9  2  0
 14 21  2  0
  6 17  2  0
  4  7  2  0
 18 11  1  0
 16  4  1  0
  5 13  1  0
  3  6  1  0
 21  3  1  0
  9  1  1  0
  1  5  2  0
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 10 12  2  0
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 12 20  1  0
 13  2  1  0
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  3  2  2  0
  1 20  1  0
 13 18  2  0
 15 22  1  0
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 25 22  1  0
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 28 29  1  0
M  END
> <activity_id>
15730225

> <pubmed_id>
26288693

> <molregno>
1966828

> <chembl_id>
CHEMBL3623139

> <canonical_smiles>
CNC(=O)N1CC(NC(=O)c2cnc(N)c3nc(-c4cccc(F)c4)ccc23)C1

> <full_mwt>
394.41

> <full_molformula>
C20H19FN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
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  3  2  1  1
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  4  5  1  0
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  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 13  7  1  0
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 14 15  1  0
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 16 17  1  0
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 27 28  1  6
 27 29  1  0
 29  3  1  0
 29 30  1  6
M  END
> <activity_id>
15734941

> <pubmed_id>
26288698

> <molregno>
1966195

> <chembl_id>
CHEMBL3622513

> <canonical_smiles>
O=c1[nH]c(N2CCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1

> <full_mwt>
429.5

> <full_molformula>
C20H23N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 31 35  0  0  1  0  0  0  0  0999 V2000
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    9.7478   -5.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   -4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 11 12  1  0
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 13  7  1  0
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 14 15  1  0
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 26 27  1  0
 27 19  1  0
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 28 29  1  6
 28 30  1  0
 30  3  1  0
 30 31  1  6
M  END
> <activity_id>
15734942

> <pubmed_id>
26288698

> <molregno>
1966194

> <chembl_id>
CHEMBL3622512

> <canonical_smiles>
O=c1[nH]c(N2CCCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1

> <full_mwt>
443.53

> <full_molformula>
C21H25N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 41  0  0  1  0  0  0  0  0999 V2000
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 35  3  1  0
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M  END
> <activity_id>
15734979

> <pubmed_id>
26288698

> <molregno>
1966198

> <chembl_id>
CHEMBL3622516

> <canonical_smiles>
O=c1[nH]c(N2CCc3ccccc3C2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1

> <full_mwt>
505.6

> <full_molformula>
C26H27N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 32 36  0  0  1  0  0  0  0  0999 V2000
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    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3395   -2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513   -1.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7259   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  1  0
  5 29  1  0
 29 30  1  6
 29 31  1  0
 31  3  1  0
 31 32  1  6
M  END
> <activity_id>
15734980

> <pubmed_id>
26288698

> <molregno>
1966200

> <chembl_id>
CHEMBL3621219

> <canonical_smiles>
O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1

> <full_mwt>
459.53

> <full_molformula>
C21H25N5O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 29 33  0  0  1  0  0  0  0  0999 V2000
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    6.6477   -9.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -8.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  1  0
  6 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <activity_id>
15734981

> <pubmed_id>
26288698

> <molregno>
1966201

> <chembl_id>
CHEMBL3622518

> <canonical_smiles>
O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1

> <full_mwt>
412.52

> <full_molformula>
C20H24N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
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    8.5308   -4.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3882   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 22  1  0
M  END
> <activity_id>
15734982

> <pubmed_id>
26288698

> <molregno>
1966208

> <chembl_id>
CHEMBL3622525

> <canonical_smiles>
O=c1[nH]c(N2CCOCC2)nc(N[C@H]2CNC[C@H](O)C2)c1-c1nc2ccccc2s1

> <full_mwt>
428.52

> <full_molformula>
C20H24N6O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
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  2  1  1  6
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  6  7  1  0
  7  2  1  0
  5  8  1  1
  8  9  1  0
  9 10  2  0
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 11 12  2  0
 11 13  1  0
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 10 22  1  0
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 23 24  1  0
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 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 22  1  0
M  END
> <activity_id>
15734983

> <pubmed_id>
26288698

> <molregno>
1966213

> <chembl_id>
CHEMBL3622530

> <canonical_smiles>
C[C@@H]1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)CN1

> <full_mwt>
426.55

> <full_molformula>
C21H26N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 43 47  0  0  0  0  0  0  0  0999 V2000
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   -7.7295    3.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682    5.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024    3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
  9  4  1  0
 20 21  1  0
  4 38  2  0
 20 22  2  0
  2 10  1  0
 21 23  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
  4  5  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 38  2  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
 29 24  1  0
 13 14  2  0
 29 30  1  0
  5  6  1  0
 28 31  1  0
  1  5  2  0
 25 32  1  0
  6  7  2  0
 26 33  1  0
  2  3  2  0
 19 34  1  0
 14 15  1  0
 34 35  1  0
 15 16  1  0
 35 36  1  0
 16 17  2  0
 12 37  1  0
 17 13  1  0
  7  8  1  0
 12 39  1  1
 37 40  1  0
 15 18  1  0
  3  1  1  0
 18 19  1  0
  8  9  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 37  1  0
M  END
> <activity_id>
15750586

> <pubmed_id>
26144347

> <molregno>
602747

> <chembl_id>
CHEMBL592646

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCCC2)nn1

> <full_mwt>
597.66

> <full_molformula>
C32H35F4N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   -6.4997   12.7136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065   12.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    8.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3229    8.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    7.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    7.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    6.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147    6.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2057    9.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8107    7.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6983    9.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5811   10.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0732   10.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9530   11.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3408   13.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8488   13.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9690   12.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7753   12.3631    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3591   14.5498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1466   11.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5629    9.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    3.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    3.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   10.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1071   11.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0136   13.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  5 11  1  0
  5 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 18 21  1  0
 16 22  1  0
 15 23  1  0
  9 24  1  0
 24 25  1  0
 24 26  1  1
 24 27  1  0
 27 28  1  0
 27 29  1  0
  4 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 37  2  0
 36 35  2  0
 35 32  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 30 42  1  0
 42  2  1  0
  2 43  1  0
M  END
> <activity_id>
15750592

> <pubmed_id>
26144347

> <molregno>
1968546

> <chembl_id>
CHEMBL3628591

> <canonical_smiles>
CC(C)[C@](C)(NCc1ccc2ncccc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1

> <full_mwt>
621.66

> <full_molformula>
C29H31F4N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 41 44  0  0  0  0  0  0  0  0999 V2000
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9468   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4136   -1.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1630    1.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0241   -2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1450   -3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5167   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1282   -3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2216   -1.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2324   -5.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.3324   -7.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4492   -8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9576   -8.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3492   -6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1559   -6.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2510   -9.0307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4306   -4.6661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5256   -7.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7580   -5.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8789   -6.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3691   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5544    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    3.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  8  9  2  0
 18 20  1  0
  9  4  1  0
 20 21  1  0
  4 38  2  0
 20 22  2  0
  2 10  1  0
 21 23  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
  4  5  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 38  2  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
 29 24  1  0
 13 14  2  0
 29 30  1  0
  5  6  1  0
 28 31  1  0
  1  5  2  0
 25 32  1  0
  6  7  2  0
 26 33  1  0
  2  3  2  0
 19 34  1  0
 14 15  1  0
 34 35  1  0
 15 16  1  0
 35 36  1  0
 16 17  2  0
 12 37  1  0
 17 13  1  0
  7  8  1  0
 37 39  1  0
 15 18  1  0
 37 40  1  0
  3  1  1  0
 12 41  1  1
M  END
> <activity_id>
15750607

> <pubmed_id>
26144347

> <molregno>
602608

> <chembl_id>
CHEMBL600002

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1

> <full_mwt>
571.62

> <full_molformula>
C30H33F4N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    7.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    9.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   10.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3923   12.3614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4057    9.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   11.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6166    5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  3  9  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 14 20  1  0
 13 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  1  1
 22 25  1  0
  2 26  1  0
 23  1  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 29 32  1  0
 31 30  1  0
 30 27  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 26 36  1  0
 36 37  1  0
 37 38  1  0
 25 39  1  0
 25 40  1  0
M  END
> <activity_id>
15750619

> <pubmed_id>
26144347

> <molregno>
1968901

> <chembl_id>
CHEMBL3628942

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccn3nccc3n2)C(C)C)nn1

> <full_mwt>
561.58

> <full_molformula>
C27H31F4N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 42 46  0  0  0  0  0  0  0  0999 V2000
   -2.3300    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    9.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   10.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   13.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   13.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   12.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   12.3614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   14.5541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   11.8255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    9.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2609    3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    1.4846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    1.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    0.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   11.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   12.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   13.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  3  9  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 14 20  1  0
 13 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  1  6
 22 25  1  0
  2 26  1  0
 23  1  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 29 32  1  0
 31 30  1  0
 30 27  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 26 36  1  0
 36 37  1  0
 37 38  1  0
 25 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 25  1  0
M  END
> <activity_id>
15750623

> <pubmed_id>
26144347

> <molregno>
1968902

> <chembl_id>
CHEMBL3628943

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccn3nccc3n2)C2CCCC2)nn1

> <full_mwt>
587.62

> <full_molformula>
C29H33F4N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    7.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    9.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   10.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   13.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4057    9.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  3  9  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 14 20  1  0
 13 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  1  1
 22 25  1  0
 25 26  1  0
 25 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 23  1  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 34 37  1  0
 36 35  1  0
 35 32  2  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 36  1  0
M  END
> <activity_id>
15750642

> <pubmed_id>
26144347

> <molregno>
1968892

> <chembl_id>
CHEMBL3628934

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C(C)C)nn1

> <full_mwt>
577.65

> <full_molformula>
C28H31F4N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 44 48  0  0  0  0  0  0  0  0999 V2000
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   -4.8629   12.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    7.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
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 10 11  2  0
 11  7  1  0
  6 12  1  0
  6 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 19 22  1  0
 17 23  1  0
 16 24  1  0
 10 25  1  0
 25 26  1  0
 25 27  1  6
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  5 29  1  0
 26  4  1  0
  4 30  1  0
 30 31  1  0
 31 32  2  0
 32 35  1  0
 34 33  1  0
 33 30  2  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 34  1  0
 29 39  1  0
 39  2  1  0
  2 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 28  1  0
M  END
> <activity_id>
15751242

> <pubmed_id>
26144347

> <molregno>
1968897

> <chembl_id>
CHEMBL3628939

> <canonical_smiles>
C[C@@](NCc1ccc2ncsc2c1)(c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1)C1CCCC1

> <full_mwt>
653.72

> <full_molformula>
C29H31F4N5O4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 10  2  0
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 15 16  2  0
 16  8  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
M  END
> <activity_id>
15770908

> <pubmed_id>
26459208

> <molregno>
1972033

> <chembl_id>
CHEMBL3634761

> <canonical_smiles>
CCn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1

> <full_mwt>
374.45

> <full_molformula>
C20H22N8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4947    3.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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 13 14  2  0
 14  9  1  0
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  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 12 23  1  0
 23 24  1  0
M  END
> <activity_id>
15772066

> <pubmed_id>
26509551

> <molregno>
1970716

> <chembl_id>
CHEMBL3633457

> <canonical_smiles>
COc1ccc(-c2cc(=O)[nH]c(=S)n2CCOC(C)C)c(OC)c1

> <full_mwt>
350.44

> <full_molformula>
C17H22N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3064    4.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947    3.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
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  3 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
M  END
> <activity_id>
15772067

> <pubmed_id>
26509551

> <molregno>
1970508

> <chembl_id>
CHEMBL3633251

> <canonical_smiles>
COc1ccc(-c2cc(=O)[nH]c(=S)n2CCO)c(OC)c1

> <full_mwt>
308.36

> <full_molformula>
C14H16N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4947    3.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
M  END
> <activity_id>
15772068

> <pubmed_id>
26509551

> <molregno>
1970507

> <chembl_id>
CHEMBL3633250

> <canonical_smiles>
COc1ccc(-c2cc(=O)[nH]c(=S)n2CCN)c(OC)c1

> <full_mwt>
307.38

> <full_molformula>
C14H17N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0
 12 20  1  0
 20 21  1  0
 18 22  2  0
M  END
> <activity_id>
15772069

> <pubmed_id>
26509551

> <molregno>
1970505

> <chembl_id>
CHEMBL3633248

> <canonical_smiles>
COc1ccc(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c(OC)c1

> <full_mwt>
321.36

> <full_molformula>
C14H15N3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <activity_id>
15772070

> <pubmed_id>
26509551

> <molregno>
1970506

> <chembl_id>
CHEMBL3633249

> <canonical_smiles>
COc1ccc(-c2cc(=O)[nH]c(=S)n2CC(=O)NCCN)c(OC)c1

> <full_mwt>
364.43

> <full_molformula>
C16H20N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 11 21  1  0
 21 22  1  0
M  END
> <activity_id>
15772071

> <pubmed_id>
26509551

> <molregno>
1970718

> <chembl_id>
CHEMBL3633459

> <canonical_smiles>
COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1

> <full_mwt>
321.36

> <full_molformula>
C14H15N3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    2.3383    1.3500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3353    3.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    4.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924    4.9525    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  7  2  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
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 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 11 21  1  0
M  END
> <activity_id>
15772072

> <pubmed_id>
26509551

> <molregno>
1970719

> <chembl_id>
CHEMBL3633460

> <canonical_smiles>
COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O

> <full_mwt>
325.78

> <full_molformula>
C13H12ClN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 16 17  2  0
 17 13  1  0
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 21 22  1  0
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 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <activity_id>
15774066

> <pubmed_id>
26403930

> <molregno>
1951638

> <chembl_id>
CHEMBL3590478

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1

> <full_mwt>
422.42

> <full_molformula>
C18H21F3N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
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 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 18 20  1  0
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 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 26  1  0
 23 30  1  0
M  END
> <activity_id>
15774067

> <pubmed_id>
26403930

> <molregno>
1971646

> <chembl_id>
CHEMBL3634378

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1

> <full_mwt>
422.42

> <full_molformula>
C18H21F3N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
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  1  2  2  0
  2  3  1  0
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  5  6  1  0
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 25 26  1  0
 23 30  1  0
M  END
> <activity_id>
15774068

> <pubmed_id>
26403930

> <molregno>
1971647

> <chembl_id>
CHEMBL3634379

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1

> <full_mwt>
421.43

> <full_molformula>
C19H22F3N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 26  1  0
 23 30  1  0
M  END
> <activity_id>
15774069

> <pubmed_id>
26403930

> <molregno>
1971648

> <chembl_id>
CHEMBL3634380

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1

> <full_mwt>
439.47

> <full_molformula>
C18H20F3N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
15774070

> <pubmed_id>
26403930

> <molregno>
1951639

> <chembl_id>
CHEMBL3590479

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1

> <full_mwt>
404.43

> <full_molformula>
C18H22F2N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
 23 29  1  0
M  END
> <activity_id>
15774071

> <pubmed_id>
26403930

> <molregno>
1971649

> <chembl_id>
CHEMBL3634381

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1

> <full_mwt>
404.43

> <full_molformula>
C18H22F2N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
 23 29  1  0
M  END
> <activity_id>
15774072

> <pubmed_id>
26403930

> <molregno>
1971650

> <chembl_id>
CHEMBL3634382

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1

> <full_mwt>
403.44

> <full_molformula>
C19H23F2N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
 23 29  1  0
M  END
> <activity_id>
15774073

> <pubmed_id>
26403930

> <molregno>
1971651

> <chembl_id>
CHEMBL3634383

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1

> <full_mwt>
421.48

> <full_molformula>
C18H21F2N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2386   -2.1237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326   -2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
 23 29  1  0
 15 30  1  0
 15 31  1  0
M  END
> <activity_id>
15774074

> <pubmed_id>
26403930

> <molregno>
1971652

> <chembl_id>
CHEMBL3634384

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nc23)c(C(F)F)n1

> <full_mwt>
440.4

> <full_molformula>
C18H20F4N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2386   -2.1237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326   -2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
 23 29  1  0
 15 30  1  0
 15 31  1  0
M  END
> <activity_id>
15774075

> <pubmed_id>
26403930

> <molregno>
1971770

> <chembl_id>
CHEMBL3634501

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nn23)c(C(F)F)n1

> <full_mwt>
440.4

> <full_molformula>
C18H20F4N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
 25 29  1  0
M  END
> <activity_id>
15774076

> <pubmed_id>
26403930

> <molregno>
1971771

> <chembl_id>
CHEMBL3634502

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(C(F)(F)F)n1

> <full_mwt>
408.39

> <full_molformula>
C17H19F3N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
 25 29  1  0
M  END
> <activity_id>
15774077

> <pubmed_id>
26403930

> <molregno>
1971772

> <chembl_id>
CHEMBL3634503

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1

> <full_mwt>
408.39

> <full_molformula>
C17H19F3N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
 25 29  1  0
M  END
> <activity_id>
15774078

> <pubmed_id>
26403930

> <molregno>
1971773

> <chembl_id>
CHEMBL3634504

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1

> <full_mwt>
407.4

> <full_molformula>
C18H20F3N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
 25 29  1  0
M  END
> <activity_id>
15774079

> <pubmed_id>
26403930

> <molregno>
1971774

> <chembl_id>
CHEMBL3634505

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(C(F)(F)F)n1

> <full_mwt>
425.44

> <full_molformula>
C17H18F3N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
M  END
> <activity_id>
15774080

> <pubmed_id>
26403930

> <molregno>
1971775

> <chembl_id>
CHEMBL3634506

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(C(F)F)n1

> <full_mwt>
390.4

> <full_molformula>
C17H20F2N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
M  END
> <activity_id>
15774081

> <pubmed_id>
26403930

> <molregno>
1971776

> <chembl_id>
CHEMBL3634507

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1

> <full_mwt>
390.4

> <full_molformula>
C17H20F2N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
M  END
> <activity_id>
15774082

> <pubmed_id>
26403930

> <molregno>
1971777

> <chembl_id>
CHEMBL3634508

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1

> <full_mwt>
389.41

> <full_molformula>
C18H21F2N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
M  END
> <activity_id>
15774083

> <pubmed_id>
26403930

> <molregno>
1971778

> <chembl_id>
CHEMBL3634509

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(C(F)F)n1

> <full_mwt>
407.45

> <full_molformula>
C17H19F2N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  2  3  1  0
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  6  7  1  0
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  8  9  1  0
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 18 19  2  0
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 11 26  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 26 27  1  0
M  END
> <activity_id>
15774084

> <pubmed_id>
26403930

> <molregno>
1971779

> <chembl_id>
CHEMBL3634510

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCCNC4)nc23)c(C(F)F)n1

> <full_mwt>
404.43

> <full_molformula>
C18H22F2N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  6  4  1  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
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 18 19  2  0
 19 15  1  0
 20 21  1  0
 20 22  1  0
 19 20  1  0
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 24 25  1  0
 11 26  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 26 27  1  0
M  END
> <activity_id>
15774085

> <pubmed_id>
26403930

> <molregno>
1971780

> <chembl_id>
CHEMBL3634511

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCCNC4)nn23)c(C(F)F)n1

> <full_mwt>
404.43

> <full_molformula>
C18H22F2N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    4.0906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
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  9 18  1  0
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 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 25 27  1  0
M  END
> <activity_id>
15774086

> <pubmed_id>
26403930

> <molregno>
1971781

> <chembl_id>
CHEMBL3634512

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1

> <full_mwt>
388.86

> <full_molformula>
C17H21ClN8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 11 16  1  0
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 13 14  1  0
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 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 25 27  1  0
M  END
> <activity_id>
15774087

> <pubmed_id>
26403930

> <molregno>
1971782

> <chembl_id>
CHEMBL3634513

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(Cl)n1

> <full_mwt>
388.86

> <full_molformula>
C17H21ClN8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
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  2 10  1  0
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 13 14  1  0
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 15 16  1  0
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 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 25 27  1  0
M  END
> <activity_id>
15774088

> <pubmed_id>
26403930

> <molregno>
1971783

> <chembl_id>
CHEMBL3634514

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(Cl)n1

> <full_mwt>
387.88

> <full_molformula>
C18H22ClN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5044    4.0906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0
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 25 27  1  0
M  END
> <activity_id>
15774089

> <pubmed_id>
26403930

> <molregno>
1971883

> <chembl_id>
CHEMBL3634613

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1

> <full_mwt>
405.92

> <full_molformula>
C17H20ClN7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7074    3.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  3  0
M  END
> <activity_id>
15774090

> <pubmed_id>
26403930

> <molregno>
1951637

> <chembl_id>
CHEMBL3590477

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1

> <full_mwt>
379.43

> <full_molformula>
C18H21N9O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    7.7074    3.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
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  2 10  1  0
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 12 13  1  0
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 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 27 28  3  0
 25 27  1  0
M  END
> <activity_id>
15774091

> <pubmed_id>
26403930

> <molregno>
1971884

> <chembl_id>
CHEMBL3634614

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C#N)n1

> <full_mwt>
379.43

> <full_molformula>
C18H21N9O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    7.7074    3.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  2  0
 25 21  1  0
 23 26  1  0
 27 28  3  0
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M  END
> <activity_id>
15774092

> <pubmed_id>
26403930

> <molregno>
1971885

> <chembl_id>
CHEMBL3634615

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C#N)n1

> <full_mwt>
378.44

> <full_molformula>
C19H22N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 22 23  1  0
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 24 25  2  0
 25 21  1  0
 23 26  1  0
 27 28  3  0
 25 27  1  0
M  END
> <activity_id>
15774093

> <pubmed_id>
26403930

> <molregno>
1971886

> <chembl_id>
CHEMBL3634616

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1

> <full_mwt>
396.48

> <full_molformula>
C18H20N8OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    3.3556    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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  2  8  1  0
  1  4  1  0
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 17 23  1  0
 18 24  1  0
  1 20  1  0
 22 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <activity_id>
16390270

> <pubmed_id>
26455919

> <molregno>
2051787

> <chembl_id>
CHEMBL3736508

> <canonical_smiles>
COC1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1

> <full_mwt>
381.48

> <full_molformula>
C20H27N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    6.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    8.1293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    8.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3855   -3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  1  0
  5  6  1  6
  8  7  1  0
  9  8  1  0
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 13 14  1  0
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 14 20  2  0
 15 17  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
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 25 26  1  0
 21 26  2  0
 17 21  1  0
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 31 32  1  0
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 23  5  1  0
  5  8  1  0
  8 34  1  0
 10  2  1  0
  2 35  1  0
 36 35  1  0
 37 36  1  0
 35 37  1  0
M  END
> <activity_id>
16422983

> <pubmed_id>
26551034

> <molregno>
2055723

> <chembl_id>
CHEMBL3745752

> <canonical_smiles>
C[C@@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F

> <full_mwt>
567.05

> <full_molformula>
C26H22ClF3N2O3S2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    6.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    8.1293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    8.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
16422984

> <pubmed_id>
26551034

> <molregno>
2055724

> <chembl_id>
CHEMBL3747490

> <canonical_smiles>
C[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F

> <full_mwt>
567.05

> <full_molformula>
C26H22ClF3N2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.9420   -0.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -1.2334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    7.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    5.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21  5  1  0
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 34 33  1  0
 32 34  1  0
M  END
> <activity_id>
16422985

> <pubmed_id>
26551034

> <molregno>
2055725

> <chembl_id>
CHEMBL3746320

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1

> <full_mwt>
513.08

> <full_molformula>
C26H25ClN2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16422986

> <pubmed_id>
26551034

> <molregno>
2055726

> <chembl_id>
CHEMBL3747365

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(F)cccc4Cl)sc23)c1

> <full_mwt>
531.07

> <full_molformula>
C26H24ClFN2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
16422987

> <pubmed_id>
26551034

> <molregno>
2055727

> <chembl_id>
CHEMBL3745887

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ccc4Cl)sc23)c1

> <full_mwt>
529.09

> <full_molformula>
C25H25ClN4O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
16422988

> <pubmed_id>
26551034

> <molregno>
2055728

> <chembl_id>
CHEMBL3746444

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)c(F)cc4Cl)sc23)c1

> <full_mwt>
547.08

> <full_molformula>
C25H24ClFN4O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
16422989

> <pubmed_id>
26551034

> <molregno>
2055729

> <chembl_id>
CHEMBL3746655

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4cc(N)ncc4Cl)sc23)c1

> <full_mwt>
529.09

> <full_molformula>
C25H25ClN4O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    7.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    5.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1686    4.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353    0.3376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 10 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 12 18  2  0
 13 15  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 15 19  1  0
  9 10  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
  9 25  1  0
  9  8  1  1
 21  5  1  0
  5  7  1  0
  8  2  1  0
  2 31  1  0
 32 31  1  0
 33 32  1  0
 31 33  1  0
 27 34  1  0
 30 35  1  0
M  END
> <activity_id>
16422990

> <pubmed_id>
26551034

> <molregno>
2055730

> <chembl_id>
CHEMBL3746034

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1

> <full_mwt>
530.08

> <full_molformula>
C24H24ClN5O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    6.3556   -1.2334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    7.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    5.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    6.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
  5  4  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 12 18  2  0
 13 15  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 15 19  1  0
  9 10  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 26 31  1  0
  9 25  1  0
  9  8  1  1
 21  5  1  0
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  8  2  1  0
  2 32  1  0
 33 32  1  0
 34 33  1  0
 32 34  1  0
 30 35  1  0
 27 36  1  0
M  END
> <activity_id>
16422991

> <pubmed_id>
26551034

> <molregno>
2055731

> <chembl_id>
CHEMBL3746243

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(Cl)cnc(N)c4F)sc23)c1

> <full_mwt>
547.08

> <full_molformula>
C25H24ClFN4O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    4.1799    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    2.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    4.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763    2.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5197    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  1  5  1  0
  4  6  1  0
  7  6  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 13 14  1  0
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 16 15  2  0
 17 16  1  0
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 15 20  1  0
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 22 21  2  0
 23 22  1  0
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 31 30  1  0
 31 32  2  0
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M  END
> <activity_id>
16423137

> <pubmed_id>
26608551

> <molregno>
2057401

> <chembl_id>
CHEMBL3746637

> <canonical_smiles>
CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1

> <full_mwt>
516.57

> <full_molformula>
C29H29FN4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 35  2  0
 35  7  1  0
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 12 13  1  0
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 31 30  2  0
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 27 33  1  0
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  4 35  1  0
M  END
> <activity_id>
16423138

> <pubmed_id>
26608551

> <molregno>
2055600

> <chembl_id>
CHEMBL3746261

> <canonical_smiles>
CC(C)c1ccc(C(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1

> <full_mwt>
482.56

> <full_molformula>
C26H31FN4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    6.3324   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  1  5  1  0
  2  6  1  1
  6  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 14  9  2  0
 14 15  1  0
 15  7  2  0
 12 16  1  0
  1 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
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 27 28  1  0
 28 23  2  0
 22 29  2  0
 29 30  1  0
 30 19  2  0
 18 31  2  0
M  END
> <activity_id>
16423139

> <pubmed_id>
26608551

> <molregno>
2055602

> <chembl_id>
CHEMBL3745922

> <canonical_smiles>
Cc1ccc2[nH]c(N[C@H]3CNC[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)nc2c1

> <full_mwt>
412.49

> <full_molformula>
C25H24N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
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   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3560    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
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M  END
> <activity_id>
16423140

> <pubmed_id>
26608551

> <molregno>
2055604

> <chembl_id>
CHEMBL3747556

> <canonical_smiles>
Cc1ccc2[nH]c(N[C@H]3CN(C(=O)c4ccccc4)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)nc2c1

> <full_mwt>
516.6

> <full_molformula>
C32H28N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  1  0
  3  4  1  0
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  3 33  2  0
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M  END
> <activity_id>
16423141

> <pubmed_id>
26608551

> <molregno>
2055609

> <chembl_id>
CHEMBL3747766

> <canonical_smiles>
CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OCc2ccc(-c3ccccc3)cc2)C1

> <full_mwt>
502.59

> <full_molformula>
C29H31FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -2.5995    5.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    5.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5929    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2697    8.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
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 27 28  1  0
 28 29  1  0
 17 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <activity_id>
16425499

> <pubmed_id>
26561003

> <molregno>
2056043

> <chembl_id>
CHEMBL3746059

> <canonical_smiles>
NC(=O)C1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1

> <full_mwt>
428.54

> <full_molformula>
C25H28N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16425500

> <pubmed_id>
26561003

> <molregno>
2056045

> <chembl_id>
CHEMBL3746756

> <canonical_smiles>
CN1CCN(CCCNc2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1

> <full_mwt>
457.63

> <full_molformula>
C27H35N7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16425501

> <pubmed_id>
26561003

> <molregno>
2056066

> <chembl_id>
CHEMBL3745838

> <canonical_smiles>
CC(=O)NC1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(Cl)cc2)CC3)CC1

> <full_mwt>
477.01

> <full_molformula>
C26H29ClN6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16439998

> <pubmed_id>
26617966

> <molregno>
2058851

> <chembl_id>
CHEMBL3754588

> <canonical_smiles>
NC(=O)c1ccc(-c2cncc(-c3ccc(Cl)cc3)c2)cc1

> <full_mwt>
308.77

> <full_molformula>
C18H13ClN2O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
16440000

> <pubmed_id>
26617966

> <molregno>
2058853

> <chembl_id>
CHEMBL3753891

> <canonical_smiles>
NC(=O)c1ccc(-c2cn(-c3ccc(Cl)cc3)cn2)cc1

> <full_mwt>
297.75

> <full_molformula>
C16H12ClN3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
16440001

> <pubmed_id>
26617966

> <molregno>
2058854

> <chembl_id>
CHEMBL3753160

> <canonical_smiles>
Cn1c(-c2ccc(Cl)cc2)cnc1-c1ccc(C(N)=O)cc1

> <full_mwt>
311.77

> <full_molformula>
C17H14ClN3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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  1  2  1  0
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M  END
> <activity_id>
16440003

> <pubmed_id>
26617966

> <molregno>
2058856

> <chembl_id>
CHEMBL3752670

> <canonical_smiles>
NC(=O)c1ccc(-c2cc(-c3ccc(Cl)cc3)ccn2)cc1

> <full_mwt>
308.77

> <full_molformula>
C18H13ClN2O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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 16 21  2  0
 22 23  1  0
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 13 16  1  0
  5 11  1  0
M  END
> <activity_id>
16440004

> <pubmed_id>
26617966

> <molregno>
2058857

> <chembl_id>
CHEMBL3752854

> <canonical_smiles>
COc1ccc(-c2cncc(-c3ccc(C(N)=O)cc3)c2)cc1

> <full_mwt>
304.35

> <full_molformula>
C19H16N2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16440005

> <pubmed_id>
26617966

> <molregno>
2058858

> <chembl_id>
CHEMBL3752433

> <canonical_smiles>
NC(=O)c1ccc(-c2cncc(-c3ccc(OC4CC4)cc3)c2)cc1

> <full_mwt>
330.39

> <full_molformula>
C21H18N2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16440006

> <pubmed_id>
26617966

> <molregno>
2058859

> <chembl_id>
CHEMBL3753424

> <canonical_smiles>
NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1

> <full_mwt>
323.78

> <full_molformula>
C18H14ClN3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16440008

> <pubmed_id>
26617966

> <molregno>
2058861

> <chembl_id>
CHEMBL3754304

> <canonical_smiles>
CS(=O)(=O)c1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cnc2N)cc1

> <full_mwt>
367.43

> <full_molformula>
C19H17N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 21  2  1  0
 15 18  1  0
 16 24  1  0
  8 13  1  0
M  END
> <activity_id>
16440873

> <pubmed_id>
26617966

> <molregno>
2058862

> <chembl_id>
CHEMBL3754283

> <canonical_smiles>
CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1

> <full_mwt>
340.4

> <full_molformula>
C18H16N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
16440875

> <pubmed_id>
26617966

> <molregno>
2058864

> <chembl_id>
CHEMBL3754730

> <canonical_smiles>
Nc1ncc(-c2cc[nH]c(=O)c2)cc1-c1ccc(Cl)cc1

> <full_mwt>
297.75

> <full_molformula>
C16H12ClN3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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 18 21  1  0
  4 15  1  0
M  END
> <activity_id>
16440876

> <pubmed_id>
26617966

> <molregno>
2058865

> <chembl_id>
CHEMBL3754515

> <canonical_smiles>
Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1

> <full_mwt>
296.76

> <full_molformula>
C16H13ClN4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
16440877

> <pubmed_id>
26617966

> <molregno>
2058866

> <chembl_id>
CHEMBL3754123

> <canonical_smiles>
Nc1ncc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1

> <full_mwt>
297.75

> <full_molformula>
C15H12ClN5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
16447264

> <pubmed_id>
26741854

> <molregno>
2058561

> <chembl_id>
CHEMBL3752375

> <canonical_smiles>
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(/C=C/C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

> <full_mwt>
642.72

> <full_molformula>
C35H41F3N2O6

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    3.8900   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -2.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    2.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431   -5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386   -2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -4.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6434    4.7558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 14 13  1  0
 15 13  1  0
 16 14  1  0
 17 22  1  0
 13 18  1  6
 19 14  1  0
 20 13  1  0
 21 23  1  0
 22 15  1  0
 23 18  1  0
 24 15  1  0
 25 20  1  0
 17 26  1  1
 27 20  1  0
 28 27  1  0
 29 25  1  0
 21 30  1  6
 22 31  1  1
 27 32  1  6
 14 33  1  1
 15 34  1  6
 20 35  1  6
 28 24  1  0
 21 29  1  0
 21 19  1  0
 17 16  1  0
 26 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 42  1  1  0
 10 43  1  0
M  END
> <activity_id>
16447265

> <pubmed_id>
26741854

> <molregno>
2058562

> <chembl_id>
CHEMBL3753522

> <canonical_smiles>
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

> <full_mwt>
552.69

> <full_molformula>
C32H41FN2O5

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    6.5750   -6.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -6.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667   -6.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -7.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -6.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -6.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792   -5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -7.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -5.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -6.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -5.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417   -8.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -6.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667   -5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -7.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  1  5  1  6
  6  2  1  0
  7 10  1  0
  8  1  1  0
  9 11  1  6
 10  3  1  0
 11  5  1  0
 12  3  1  0
 13  8  1  0
 14  8  1  0
 15 14  1  0
 16 13  1  0
  7 17  1  1
  9 18  1  1
 10 19  1  1
 14 20  1  6
  8 21  1  6
  3 22  1  6
  2 23  1  1
 15 12  1  0
  9 16  1  0
  9  6  1  0
  7  4  1  0
M  END
> <activity_id>
16447266

> <pubmed_id>
26741854

> <molregno>
120086

> <chembl_id>
CHEMBL307261

> <canonical_smiles>
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4

> <full_mwt>
284.35

> <full_molformula>
C15H24O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 27  0  0  1  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403   -3.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -4.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -6.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -6.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -4.9489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -4.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088   -4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  1
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  6
 21 22  2  0
 10 23  1  0
 23  6  1  0
 23 24  2  0
 24  3  1  0
M  END
> <activity_id>
16447267

> <pubmed_id>
26741854

> <molregno>
255477

> <chembl_id>
CHEMBL1294

> <canonical_smiles>
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12

> <full_mwt>
324.42

> <full_molformula>
C20H24N2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2387    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -8.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 17  1  0
  4 15  1  0
  4 16  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  6 11  1  0
  7  9  1  0
  8 10  2  0
 11 14  1  0
 12 13  1  0
 13 15  1  0
 16 18  1  0
 16 19  1  0
M  END
> <activity_id>
16447268

> <pubmed_id>
26741854

> <molregno>
789

> <chembl_id>
CHEMBL13

> <canonical_smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1

> <full_mwt>
267.37

> <full_molformula>
C15H25NO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    3.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    3.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -8.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  9  1  0
  4  1  1  0
  5  8  1  0
  6  1  1  0
  7 11  1  0
  8 13  1  0
  9  7  1  0
 10  4  1  0
 11  5  1  0
 12 14  1  0
 13 15  2  0
 14 10  2  0
 15 10  1  0
 16  7  1  0
 17  3  1  0
 18 17  1  0
 19 17  1  0
 12  8  2  0
M  END
> <activity_id>
16447269

> <pubmed_id>
26741854

> <molregno>
1279

> <chembl_id>
CHEMBL24

> <canonical_smiles>
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

> <full_mwt>
266.34

> <full_molformula>
C14H22N2O3

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.8955    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    1.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    3.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -4.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -3.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -5.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -6.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -7.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -8.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  2  8  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7 17  1  0
 17 18  1  0
 18 22  1  0
 21 19  1  0
 19 20  1  0
 20 18  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <activity_id>
16450743

> <pubmed_id>
26639762

> <molregno>
2061480

> <chembl_id>
CHEMBL3758502

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3cn[nH]c3)nc21

> <full_mwt>
347.38

> <full_molformula>
C18H17N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -6.2062   -8.4334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308   -7.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  2  1  0
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  6  5  1  0
 11  7  1  0
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 14  5  1  0
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 28 29  2  0
 29 24  1  0
 29  2  1  0
  2 30  1  0
M  END
> <activity_id>
16451671

> <pubmed_id>
26639762

> <molregno>
2061554

> <chembl_id>
CHEMBL3758948

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4c(C(F)(F)F)cccc34)nc(-c3cn[nH]c3)nc21

> <full_mwt>
415.38

> <full_molformula>
C19H16F3N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 11  7  1  0
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 14  5  1  0
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 29 24  1  0
 28  2  1  0
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M  END
> <activity_id>
16451682

> <pubmed_id>
26639762

> <molregno>
2061555

> <chembl_id>
CHEMBL3758871

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4cc(C(F)(F)F)ccc34)nc(-c3cn[nH]c3)nc21

> <full_mwt>
415.38

> <full_molformula>
C19H16F3N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 12  3  1  0
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 27  1  1  0
M  END
> <activity_id>
16451687

> <pubmed_id>
26639762

> <molregno>
2061556

> <chembl_id>
CHEMBL3758602

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3)nc21

> <full_mwt>
381.83

> <full_molformula>
C18H16ClN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 11  2  1  0
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M  END
> <activity_id>
16451766

> <pubmed_id>
26639762

> <molregno>
2061559

> <chembl_id>
CHEMBL3758700

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4c(Cl)c(F)ccc34)nc(-c3cn[nH]c3)nc21

> <full_mwt>
399.82

> <full_molformula>
C18H15ClFN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 16 12  2  0
  7 17  1  0
 17 18  1  0
 18 22  1  0
 21 19  1  0
 19 20  1  0
 20 18  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 13 27  1  0
M  END
> <activity_id>
16451781

> <pubmed_id>
26639762

> <molregno>
2061568

> <chembl_id>
CHEMBL3759096

> <canonical_smiles>
Cn1nccc1-c1nc(Nc2n[nH]c3ccccc23)c2c(n1)C(C)(C)OC2

> <full_mwt>
361.41

> <full_molformula>
C19H19N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   -5.5359   -7.2354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
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 13 14  1  0
 14 15  1  0
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  7 17  1  0
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 21 19  1  0
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 25 26  2  0
 26 21  1  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
M  END
> <activity_id>
16451794

> <pubmed_id>
26639762

> <molregno>
2061569

> <chembl_id>
CHEMBL3758739

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3C(F)F)nc21

> <full_mwt>
431.83

> <full_molformula>
C19H16ClF2N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 15 36  1  6
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M  END
> <activity_id>
16465504

> <pubmed_id>
26709102

> <molregno>
1380096

> <chembl_id>
CHEMBL2107826

> <canonical_smiles>
O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21

> <full_mwt>
444.54

> <full_molformula>
C26H28N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16465564

> <pubmed_id>
26709102

> <molregno>
1219

> <chembl_id>
CHEMBL6966

> <canonical_smiles>
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC

> <full_mwt>
454.61

> <full_molformula>
C27H38N2O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
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 34 35  1  0
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  8 24  1  0
M  END
> <activity_id>
16483265

> <pubmed_id>
26713112

> <molregno>
2071364

> <chembl_id>
CHEMBL3770363

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3COC4(CNC4)OC3)c2n1

> <full_mwt>
519.01

> <full_molformula>
C27H27ClN6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0932    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7941    5.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    3.6007    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9072   -5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -3.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045   -5.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -7.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
 21 23  1  0
 16 24  1  0
  8 25  2  0
  7 26  1  0
 27 26  1  6
  2 28  1  0
 28 29  1  0
 27 30  1  0
 27 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  1
 35 36  1  0
M  END
> <activity_id>
16483266

> <pubmed_id>
26713112

> <molregno>
2071363

> <chembl_id>
CHEMBL3769478

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](NC)CO3)c2n1

> <full_mwt>
506.99

> <full_molformula>
C26H27ClN6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1929   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0885   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852   -3.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0792   -6.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1947    0.4490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    5.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2037    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    3.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    5.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  3 10  1  0
  4  7  1  0
  9 11  2  0
 12 13  1  0
  1 12  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 24 26  1  0
 17 20  1  0
 15 27  1  0
  8 14  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 29 34  1  0
 33 35  1  6
 30 28  1  1
 10 28  1  0
M  END
> <activity_id>
16483267

> <pubmed_id>
26713112

> <molregno>
2071362

> <chembl_id>
CHEMBL3770443

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

> <full_mwt>
492.97

> <full_molformula>
C25H25ClN6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9122    1.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2450    5.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
  9 10  1  0
  3 10  1  0
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  9 11  2  0
 13 14  1  0
 12 13  1  0
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 15 16  1  0
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 21 22  1  0
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 18 21  1  0
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  8 15  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 30 35  1  0
 34 36  1  1
 31 29  1  6
 10 29  1  0
M  END
> <activity_id>
16483268

> <pubmed_id>
26713112

> <molregno>
2071361

> <chembl_id>
CHEMBL3770295

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

> <full_mwt>
507.98

> <full_molformula>
C25H26ClN7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    3.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    5.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1947    0.4490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  5  6  1  0
  1  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  3 10  1  0
  4  7  1  0
  9 11  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 15 12  1  6
 10 12  1  0
 19 20  1  0
  1 19  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 27 29  2  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 29 32  1  0
 32 33  1  0
 24 27  1  0
 22 34  1  0
  8 21  1  0
M  END
> <activity_id>
16483269

> <pubmed_id>
26713112

> <molregno>
2071360

> <chembl_id>
CHEMBL3770943

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CNCCO3)c2n1

> <full_mwt>
477.96

> <full_molformula>
C24H24ClN7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9114   -7.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
 21 23  1  0
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  8 25  2  0
  7 26  1  0
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  2 28  1  0
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 29 30  1  0
 27 31  1  0
 27 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  2  0
M  END
> <activity_id>
16483270

> <pubmed_id>
26713112

> <molregno>
2071359

> <chembl_id>
CHEMBL3769981

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCNC(=O)C3)c2n1

> <full_mwt>
503.99

> <full_molformula>
C26H26ClN7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
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  7 26  1  0
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  2 28  1  0
 28 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
M  END
> <activity_id>
16483271

> <pubmed_id>
26713112

> <molregno>
2071358

> <chembl_id>
CHEMBL3770806

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCCO)c2n1

> <full_mwt>
450.93

> <full_molformula>
C23H23ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16483272

> <pubmed_id>
26713112

> <molregno>
2071357

> <chembl_id>
CHEMBL3769456

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1

> <full_mwt>
490.01

> <full_molformula>
C26H28ClN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16483273

> <pubmed_id>
26713112

> <molregno>
2071356

> <chembl_id>
CHEMBL3770588

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1

> <full_mwt>
503.05

> <full_molformula>
C28H31ClN6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 29  1  0
M  END
> <activity_id>
16483274

> <pubmed_id>
26713112

> <molregno>
2071355

> <chembl_id>
CHEMBL3770909

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1

> <full_mwt>
504.04

> <full_molformula>
C27H30ClN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    3.9067    7.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8 15  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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M  END
> <activity_id>
16483275

> <pubmed_id>
26713112

> <molregno>
2071354

> <chembl_id>
CHEMBL3770369

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1

> <full_mwt>
463.97

> <full_molformula>
C24H26ClN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0
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M  END
> <activity_id>
16483276

> <pubmed_id>
26713112

> <molregno>
2071353

> <chembl_id>
CHEMBL3769748

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCNCC3)c2n1

> <full_mwt>
490.01

> <full_molformula>
C26H28ClN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0
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 31 32  1  0
 31 36  1  0
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 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
M  END
> <activity_id>
16483277

> <pubmed_id>
26713112

> <molregno>
2071352

> <chembl_id>
CHEMBL3770186

> <canonical_smiles>
CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21

> <full_mwt>
518.07

> <full_molformula>
C28H32ClN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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M  END
> <activity_id>
16484943

> <pubmed_id>
26741947

> <molregno>
2071622

> <chembl_id>
CHEMBL3771364

> <canonical_smiles>
CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2

> <full_mwt>
382.42

> <full_molformula>
C19H22N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16536122

> <pubmed_id>
26942860

> <molregno>
2077283

> <chembl_id>
CHEMBL3785736

> <canonical_smiles>
Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21

> <full_mwt>
370.8

> <full_molformula>
C17H15ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16619512

> <pubmed_id>
27167326

> <molregno>
2091241

> <chembl_id>
CHEMBL3819356

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1

> <full_mwt>
450.93

> <full_molformula>
C23H23ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 23 29  1  0
 29 30  2  0
M  END
> <activity_id>
16619525

> <pubmed_id>
27167326

> <molregno>
2091244

> <chembl_id>
CHEMBL3817890

> <canonical_smiles>
CCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC)nc21

> <full_mwt>
421.89

> <full_molformula>
C22H20ClN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16619532

> <pubmed_id>
27167326

> <molregno>
2091245

> <chembl_id>
CHEMBL3817984

> <canonical_smiles>
CCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC3COC3)nc21

> <full_mwt>
463.93

> <full_molformula>
C24H22ClN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16619544

> <pubmed_id>
27167326

> <molregno>
2091246

> <chembl_id>
CHEMBL3818138

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCO)c2n1

> <full_mwt>
437.89

> <full_molformula>
C22H20ClN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16619551

> <pubmed_id>
27167326

> <molregno>
2091247

> <chembl_id>
CHEMBL3818273

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCOC)c2n1

> <full_mwt>
451.91

> <full_molformula>
C23H22ClN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16619558

> <pubmed_id>
27167326

> <molregno>
2091248

> <chembl_id>
CHEMBL3818016

> <canonical_smiles>
COCCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC3COC3)nc21

> <full_mwt>
493.95

> <full_molformula>
C25H24ClN5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16619565

> <pubmed_id>
27167326

> <molregno>
2091249

> <chembl_id>
CHEMBL3818233

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CC(F)(F)CN)c2n1

> <full_mwt>
486.91

> <full_molformula>
C23H21ClF2N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16619572

> <pubmed_id>
27167326

> <molregno>
2091250

> <chembl_id>
CHEMBL3817856

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CC3CCNCC3(F)F)c2n1

> <full_mwt>
526.98

> <full_molformula>
C26H25ClF2N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16619579

> <pubmed_id>
27167326

> <molregno>
2091251

> <chembl_id>
CHEMBL3818828

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCOC3CN(C)C3)c2n1

> <full_mwt>
506.99

> <full_molformula>
C26H27ClN6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16619586

> <pubmed_id>
27167326

> <molregno>
2091252

> <chembl_id>
CHEMBL3818265

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCC3(F)CN(C)C3)c2n1

> <full_mwt>
508.99

> <full_molformula>
C26H26ClFN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16634683

> <pubmed_id>
27346791

> <molregno>
1947020

> <chembl_id>
CHEMBL3580968

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2c1

> <full_mwt>
359.44

> <full_molformula>
C20H21N7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  -15.1670    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1948    4.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6549    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
 10 13  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END
> <activity_id>
16634684

> <pubmed_id>
27346791

> <molregno>
2092674

> <chembl_id>
CHEMBL3824314

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2n1

> <full_mwt>
360.43

> <full_molformula>
C19H20N8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  6  1  1  0
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 11 12  1  0
 12  8  2  0
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 13 15  1  0
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 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END
> <activity_id>
16634685

> <pubmed_id>
27346791

> <molregno>
2092675

> <chembl_id>
CHEMBL3823612

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1cc2cc[nH]c2cn1

> <full_mwt>
360.43

> <full_molformula>
C19H20N8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240    2.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1281    3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4774    3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4848    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
 10 13  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 20 28  1  0
M  END
> <activity_id>
16634686

> <pubmed_id>
27346791

> <molregno>
2092677

> <chembl_id>
CHEMBL3824224

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1nc2cc[nH]c2cc1F

> <full_mwt>
378.42

> <full_molformula>
C19H19FN8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7307    2.2011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
 13 10  1  6
  4 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 15 28  1  1
M  END
> <activity_id>
16634687

> <pubmed_id>
27346791

> <molregno>
2092680

> <chembl_id>
CHEMBL3824061

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc([C@H]3C[C@@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1

> <full_mwt>
378.42

> <full_molformula>
C19H19FN8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   -6.2443    5.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    5.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240    2.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7307    2.2011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
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  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 14 13  1  0
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 13 15  1  0
 13 10  1  1
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 16 17  1  0
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 20 21  1  0
 21 24  2  0
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 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 15 28  1  6
M  END
> <activity_id>
16634688

> <pubmed_id>
27346791

> <molregno>
2092683

> <chembl_id>
CHEMBL3823614

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc([C@@H]3C[C@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1

> <full_mwt>
378.42

> <full_molformula>
C19H19FN8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 11  4  2  0
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M  END
> <activity_id>
16667850

> <pubmed_id>
27490827

> <molregno>
2145747

> <chembl_id>
CHEMBL3936376

> <canonical_smiles>
COc1ccc(-c2ccc3[nH]nc(C(=O)O)c3c2)cc1

> <full_mwt>
268.27

> <full_molformula>
C15H12N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16667851

> <pubmed_id>
27490827

> <molregno>
2159531

> <chembl_id>
CHEMBL3950160

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)n[nH]c3cc2Cl)cc1

> <full_mwt>
302.72

> <full_molformula>
C15H11ClN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16667852

> <pubmed_id>
27490827

> <molregno>
2126439

> <chembl_id>
CHEMBL3917068

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1

> <full_mwt>
301.73

> <full_molformula>
C16H12ClNO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16667853

> <pubmed_id>
27490827

> <molregno>
2103152

> <chembl_id>
CHEMBL3893781

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4O)cc3)cc12

> <full_mwt>
363.8

> <full_molformula>
C21H14ClNO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
16667854

> <pubmed_id>
27490827

> <molregno>
2128675

> <chembl_id>
CHEMBL3919304

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(CO)cc3)cc12

> <full_mwt>
301.73

> <full_molformula>
C16H12ClNO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16667855

> <pubmed_id>
27490827

> <molregno>
2100592

> <chembl_id>
CHEMBL3891221

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <full_mwt>
341.79

> <full_molformula>
C19H16ClNO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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  1  2  2  0
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 10  7  1  0
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M  END
> <activity_id>
16667856

> <pubmed_id>
27490827

> <molregno>
2174787

> <chembl_id>
CHEMBL3965416

> <canonical_smiles>
COc1ccc(-c2ccc3[nH]nc(C(=O)N[C@H](CO)c4ccccc4)c3c2)cc1

> <full_mwt>
387.44

> <full_molformula>
C23H21N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 12  7  1  0
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M  END
> <activity_id>
16738423

> <pubmed_id>
27191615

> <molregno>
2133994

> <chembl_id>
CHEMBL3924623

> <canonical_smiles>
O=C(CCCCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O

> <full_mwt>
344.37

> <full_molformula>
C18H20N2O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16738424

> <pubmed_id>
27191615

> <molregno>
2115273

> <chembl_id>
CHEMBL3905902

> <canonical_smiles>
CCCCC(=O)Oc1c(O)ccc(/C=N/NC(=O)CCCCc2ccc(O)cc2)c1O

> <full_mwt>
428.49

> <full_molformula>
C23H28N2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  2  2  0
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M  END
> <activity_id>
16746076

> <pubmed_id>
27579727

> <molregno>
1440123

> <chembl_id>
CHEMBL2179319

> <canonical_smiles>
FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12

> <full_mwt>
400.45

> <full_molformula>
C22H23F3N4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
16746077

> <pubmed_id>
27579727

> <molregno>
2135787

> <chembl_id>
CHEMBL3926416

> <canonical_smiles>
Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1

> <full_mwt>
451.44

> <full_molformula>
C22H22F5N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

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M  END
> <activity_id>
16774511

> <pubmed_id>
27682507

> <molregno>
2101838

> <chembl_id>
CHEMBL3892467

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4cn[nH]c4)c3)nn2CC2CC2)C1

> <full_mwt>
376.46

> <full_molformula>
C21H24N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16774658

> <pubmed_id>
27682507

> <molregno>
2099050

> <chembl_id>
CHEMBL3889679

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(C(=O)NC(C)C)c3)nn2CC2CC2)C1

> <full_mwt>
395.51

> <full_molformula>
C22H29N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16774659

> <pubmed_id>
27682507

> <molregno>
2111885

> <chembl_id>
CHEMBL3902514

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4ccccc4)c3)nn2CC2CC2)C1

> <full_mwt>
386.5

> <full_molformula>
C24H26N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16774660

> <pubmed_id>
27682507

> <molregno>
2182886

> <chembl_id>
CHEMBL3973515

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4ccccn4)c3)nn2CC2CC2)C1

> <full_mwt>
387.49

> <full_molformula>
C23H25N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16774661

> <pubmed_id>
27682507

> <molregno>
2102912

> <chembl_id>
CHEMBL3893541

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4cccnc4)c3)nn2CC2CC2)C1

> <full_mwt>
387.49

> <full_molformula>
C23H25N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16774662

> <pubmed_id>
27682507

> <molregno>
2171913

> <chembl_id>
CHEMBL3962542

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4ccncc4)c3)nn2CC2CC2)C1

> <full_mwt>
387.49

> <full_molformula>
C23H25N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16774663

> <pubmed_id>
27682507

> <molregno>
2120895

> <chembl_id>
CHEMBL3911524

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4cc[nH]n4)c3)nn2CC2CC2)C1

> <full_mwt>
376.46

> <full_molformula>
C21H24N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16774664

> <pubmed_id>
27682507

> <molregno>
2190882

> <chembl_id>
CHEMBL3981511

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3)nn2CC2CC2)C1

> <full_mwt>
390.49

> <full_molformula>
C22H26N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16774665

> <pubmed_id>
27682507

> <molregno>
2147779

> <chembl_id>
CHEMBL3938408

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4ccnn4C)c3)nn2CC2CC2)C1

> <full_mwt>
390.49

> <full_molformula>
C22H26N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0
 30 12  1  0
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M  END
> <activity_id>
16774666

> <pubmed_id>
27682507

> <molregno>
2177904

> <chembl_id>
CHEMBL3968533

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@@H]2CCOC2)C1

> <full_mwt>
424.48

> <full_molformula>
C22H25FN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 26 27  1  0
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 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
16780418

> <pubmed_id>
27994738

> <molregno>
2015967

> <chembl_id>
CHEMBL3682841

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cnnc2cc(S(=O)(=O)Nc3nccs3)ccc12

> <full_mwt>
466.47

> <full_molformula>
C19H13F3N4O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 26 27  1  0
 27 23  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
16780419

> <pubmed_id>
27994738

> <molregno>
2020712

> <chembl_id>
CHEMBL3687538

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12

> <full_mwt>
466.47

> <full_molformula>
C19H13F3N4O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
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M  END
> <activity_id>
16780420

> <pubmed_id>
27994738

> <molregno>
2015912

> <chembl_id>
CHEMBL3682786

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12

> <full_mwt>
465.48

> <full_molformula>
C20H14F3N3O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  3  2  2  0
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  6  7  1  0
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  8  9  1  0
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 11 12  2  0
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 26 27  1  0
 21 26  1  0
  9 20  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 23 28  1  0
M  END
> <activity_id>
16780421

> <pubmed_id>
27994738

> <molregno>
2119551

> <chembl_id>
CHEMBL3910180

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3cscn3)ccc12

> <full_mwt>
464.49

> <full_molformula>
C21H15F3N2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 11 12  2  0
 12 13  1  0
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 28 30  1  0
 28 31  1  0
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M  END
> <activity_id>
16780422

> <pubmed_id>
27994738

> <molregno>
2138451

> <chembl_id>
CHEMBL3929080

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3cncs3)ccc12

> <full_mwt>
464.49

> <full_molformula>
C21H15F3N2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16780423

> <pubmed_id>
27994738

> <molregno>
2110485

> <chembl_id>
CHEMBL3901114

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncccn3)ccc12

> <full_mwt>
459.45

> <full_molformula>
C22H16F3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0
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 29 30  1  0
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 29 32  1  0
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M  END
> <activity_id>
16780424

> <pubmed_id>
27994738

> <molregno>
2168512

> <chembl_id>
CHEMBL3959141

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ccccn3)ccc12

> <full_mwt>
458.46

> <full_molformula>
C23H17F3N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16780425

> <pubmed_id>
27994738

> <molregno>
2015777

> <chembl_id>
CHEMBL3682653

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ccncn3)ccc12

> <full_mwt>
459.45

> <full_molformula>
C22H16F3N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16780426

> <pubmed_id>
27994738

> <molregno>
2142121

> <chembl_id>
CHEMBL3932750

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3nccs3)ccc12

> <full_mwt>
464.49

> <full_molformula>
C21H15F3N2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16780427

> <pubmed_id>
27994738

> <molregno>
2015747

> <chembl_id>
CHEMBL3682623

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12

> <full_mwt>
465.48

> <full_molformula>
C20H14F3N3O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16780428

> <pubmed_id>
27994738

> <molregno>
2015746

> <chembl_id>
CHEMBL3682622

> <canonical_smiles>
Cc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12

> <full_mwt>
449.48

> <full_molformula>
C20H14F3N3O2S2

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16780429

> <pubmed_id>
27994738

> <molregno>
2015758

> <chembl_id>
CHEMBL3682634

> <canonical_smiles>
O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)cccc2c1

> <full_mwt>
514.35

> <full_molformula>
C19H11BrF3N3O2S2

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 26 22  1  0
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M  END
> <activity_id>
16780430

> <pubmed_id>
27994738

> <molregno>
2015773

> <chembl_id>
CHEMBL3682649

> <canonical_smiles>
O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)cccc2c1

> <full_mwt>
451.45

> <full_molformula>
C19H12F3N3O3S2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16780431

> <pubmed_id>
27994738

> <molregno>
2152142

> <chembl_id>
CHEMBL3942771

> <canonical_smiles>
O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1

> <full_mwt>
516.57

> <full_molformula>
C24H19F3N4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16780432

> <pubmed_id>
27994738

> <molregno>
2010925

> <chembl_id>
CHEMBL3677849

> <canonical_smiles>
Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12

> <full_mwt>
515.54

> <full_molformula>
C23H16F3N5O2S2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16780433

> <pubmed_id>
27994738

> <molregno>
1573630

> <chembl_id>
CHEMBL2409209

> <canonical_smiles>
Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12

> <full_mwt>
518.55

> <full_molformula>
C22H17F3N6O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 14  1  1  0
 17 23  1  0
 24  3  1  0
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 19 24  1  0
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 29 25  1  0
 11 15  3  0
 29 12  2  0
  1 16  1  0
 20 24  2  0
 18 16  2  0
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 10  5  2  0
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 23  2  1  0
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  9  2  2  0
 22 13  1  0
  5 25  1  0
 16 30  2  0
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  6 32  1  0
  6 33  1  0
M  END
> <activity_id>
16780434

> <pubmed_id>
27994738

> <molregno>
1519181

> <chembl_id>
CHEMBL2325007

> <canonical_smiles>
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1

> <full_mwt>
492.46

> <full_molformula>
C19H11F3N6O3S2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 19  9  1  0
 19 14  1  0
 16 20  1  0
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 27 28  1  0
 28 24  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
16780496

> <pubmed_id>
27994738

> <molregno>
2025369

> <chembl_id>
CHEMBL3692149

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1n[nH]c(=O)c2cc(S(=O)(=O)Nc3nccs3)ccc12

> <full_mwt>
482.46

> <full_molformula>
C19H13F3N4O4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
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 13 14  2  0
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 18  9  1  0
 18 13  1  0
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 19 20  2  0
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 25 26  2  0
 26 27  1  0
 27 23  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
16780497

> <pubmed_id>
27994738

> <molregno>
2025368

> <chembl_id>
CHEMBL3692148

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)cnc12

> <full_mwt>
466.47

> <full_molformula>
C19H13F3N4O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4675   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
  4  5  1  0
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  5  7  2  0
  6  8  1  0
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 10 11  2  0
 11 12  1  0
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 13  8  1  0
 11  2  1  0
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 21 16  1  0
 14 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
M  END
> <activity_id>
16792218

> <pubmed_id>
27541271

> <molregno>
1565145

> <chembl_id>
CHEMBL2391572

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1

> <full_mwt>
367.43

> <full_molformula>
C19H17N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11  2  1  0
  2 14  1  0
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 16 17  2  0
 17 18  1  0
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 14 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
 19 27  1  0
M  END
> <activity_id>
16792219

> <pubmed_id>
27541271

> <molregno>
1566772

> <chembl_id>
CHEMBL2393183

> <canonical_smiles>
Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1

> <full_mwt>
382.45

> <full_molformula>
C19H18N4O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.5162  -20.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999  -19.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  7  6  2  0
  8  7  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 13  1  0
 16  7  1  0
  7 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
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 25 26  2  0
 26 21  1  0
 19 27  1  0
 27 28  1  0
 28  1  1  0
  1 29  1  0
 29 30  1  0
 30 19  1  0
M  END
> <activity_id>
16792220

> <pubmed_id>
27541271

> <molregno>
1566752

> <chembl_id>
CHEMBL2393163

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC3(CCNC3)CC2)cc1

> <full_mwt>
429.55

> <full_molformula>
C21H27N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    0.2927   -8.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
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 13 14  1  0
 14 15  2  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  2  0
 15 29  1  0
 29 30  2  0
 30 12  1  0
M  END
> <activity_id>
16792221

> <pubmed_id>
27541271

> <molregno>
1828553

> <chembl_id>
CHEMBL3394734

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1

> <full_mwt>
429.4

> <full_molformula>
C20H13F2N3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   23.7224  -18.6602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8902  -19.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 10  6  1  0
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 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18  1  1  0
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 26 21  1  0
 25 27  1  0
 23 28  1  0
  1 29  1  6
M  CHG  2   1   1  29  -1
M  END
> <activity_id>
16792222

> <pubmed_id>
27541271

> <molregno>
2107174

> <chembl_id>
CHEMBL3897803

> <canonical_smiles>
O=C(NCc1ccc([S@@+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1

> <full_mwt>
413.41

> <full_molformula>
C20H13F2N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
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 10 12  1  0
 11  7  1  0
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 19 20  1  0
 21 20  1  0
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 20  2  1  0
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 22 23  1  0
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M  END
> <activity_id>
16792223

> <pubmed_id>
27541271

> <molregno>
2190436

> <chembl_id>
CHEMBL3981065

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)c1cc2cnccc2[nH]1

> <full_mwt>
384.48

> <full_molformula>
C21H28N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 16  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
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 12 15  1  0
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 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <activity_id>
16792224

> <pubmed_id>
27541271

> <molregno>
2170322

> <chembl_id>
CHEMBL3960951

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)NCc1cccnc1

> <full_mwt>
374.49

> <full_molformula>
C20H30N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   14.4134  -20.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  7  1  0
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M  END
> <activity_id>
16792225

> <pubmed_id>
27541271

> <molregno>
2140189

> <chembl_id>
CHEMBL3930818

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)c1ccc2nccn2c1

> <full_mwt>
384.48

> <full_molformula>
C21H28N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 16  7  1  0
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M  END
> <activity_id>
16792226

> <pubmed_id>
27541271

> <molregno>
2131251

> <chembl_id>
CHEMBL3921880

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)c1cc2ccncc2o1

> <full_mwt>
385.46

> <full_molformula>
C21H27N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 16  7  1  0
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M  END
> <activity_id>
16792227

> <pubmed_id>
27541271

> <molregno>
2103250

> <chembl_id>
CHEMBL3893879

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <full_mwt>
386.5

> <full_molformula>
C21H30N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 11  7  1  0
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M  END
> <activity_id>
16792228

> <pubmed_id>
27541271

> <molregno>
2172534

> <chembl_id>
CHEMBL3963163

> <canonical_smiles>
CC(C)(C)CC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <full_mwt>
384.52

> <full_molformula>
C22H32N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0
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M  END
> <activity_id>
16792229

> <pubmed_id>
27541271

> <molregno>
2135249

> <chembl_id>
CHEMBL3925878

> <canonical_smiles>
CC(C)CC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <full_mwt>
370.5

> <full_molformula>
C21H30N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16792230

> <pubmed_id>
27541271

> <molregno>
2177639

> <chembl_id>
CHEMBL3968268

> <canonical_smiles>
CC1(CC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)CCOCC1

> <full_mwt>
426.56

> <full_molformula>
C24H34N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16792231

> <pubmed_id>
27541271

> <molregno>
2098858

> <chembl_id>
CHEMBL3889487

> <canonical_smiles>
O=C(CCC1CCOCC1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <full_mwt>
426.56

> <full_molformula>
C24H34N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16792232

> <pubmed_id>
27541271

> <molregno>
2113874

> <chembl_id>
CHEMBL3904503

> <canonical_smiles>
O=C(CC1CCOCC1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <full_mwt>
412.53

> <full_molformula>
C23H32N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16792233

> <pubmed_id>
27541271

> <molregno>
2141869

> <chembl_id>
CHEMBL3932498

> <canonical_smiles>
CC1(O)CC(CC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)C1

> <full_mwt>
412.53

> <full_molformula>
C23H32N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   10.6523  -15.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5821  -15.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
 12  8  1  0
  9  8  1  0
  3  9  1  0
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  6 10  1  0
 10 11  2  0
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 26 27  1  0
 27  1  1  0
  1 28  1  0
 28 26  1  0
 26 29  1  0
M  END
> <activity_id>
16792234

> <pubmed_id>
27541271

> <molregno>
2122874

> <chembl_id>
CHEMBL3913503

> <canonical_smiles>
CC1(CC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)COC1

> <full_mwt>
398.51

> <full_molformula>
C22H30N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   10.3402  -19.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
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 11  7  1  0
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 27 28  1  0
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 29 24  1  0
M  END
> <activity_id>
16792235

> <pubmed_id>
27541271

> <molregno>
2193726

> <chembl_id>
CHEMBL3984355

> <canonical_smiles>
O=C(NCC1CC12CCN(C(=O)c1ccccc1)CC2)N1Cc2ccncc2C1

> <full_mwt>
390.49

> <full_molformula>
C23H26N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0
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M  END
> <activity_id>
16792236

> <pubmed_id>
27541271

> <molregno>
2123897

> <chembl_id>
CHEMBL3914526

> <canonical_smiles>
CN1CCC(c2ccc(C(=O)N3CCC4(CC3)CC4CNC(=O)N3Cc4ccncc4C3)cc2)CC1

> <full_mwt>
487.65

> <full_molformula>
C29H37N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0
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M  END
> <activity_id>
16792237

> <pubmed_id>
27541271

> <molregno>
2132923

> <chembl_id>
CHEMBL3923552

> <canonical_smiles>
Cc1nc(C)c(C(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)s1

> <full_mwt>
425.56

> <full_molformula>
C22H27N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0
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M  END
> <activity_id>
16792238

> <pubmed_id>
27541271

> <molregno>
2149825

> <chembl_id>
CHEMBL3940454

> <canonical_smiles>
Cc1ccncc1C(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <full_mwt>
405.5

> <full_molformula>
C23H27N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16792239

> <pubmed_id>
27541271

> <molregno>
2183639

> <chembl_id>
CHEMBL3974268

> <canonical_smiles>
Cc1c(C(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)cnn1C

> <full_mwt>
408.51

> <full_molformula>
C22H28N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16792240

> <pubmed_id>
27541271

> <molregno>
2158965

> <chembl_id>
CHEMBL3949594

> <canonical_smiles>
Cc1nn(C)c(C)c1C(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <full_mwt>
422.53

> <full_molformula>
C23H30N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16792241

> <pubmed_id>
27541271

> <molregno>
2131180

> <chembl_id>
CHEMBL3921809

> <canonical_smiles>
Cc1nn(C)cc1C(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <full_mwt>
408.51

> <full_molformula>
C22H28N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16792242

> <pubmed_id>
27541271

> <molregno>
2167604

> <chembl_id>
CHEMBL3958233

> <canonical_smiles>
Cc1nc(C)c(C(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)o1

> <full_mwt>
409.49

> <full_molformula>
C22H27N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16792243

> <pubmed_id>
27541271

> <molregno>
2149138

> <chembl_id>
CHEMBL3939767

> <canonical_smiles>
CC(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <full_mwt>
372.47

> <full_molformula>
C20H28N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16792244

> <pubmed_id>
27541271

> <molregno>
2157883

> <chembl_id>
CHEMBL3948512

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)CCC1

> <full_mwt>
398.51

> <full_molformula>
C22H30N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 10  8  1  0
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M  END
> <activity_id>
16792245

> <pubmed_id>
27541271

> <molregno>
2193087

> <chembl_id>
CHEMBL3983716

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)COC1

> <full_mwt>
400.48

> <full_molformula>
C21H28N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16792246

> <pubmed_id>
27541271

> <molregno>
2125809

> <chembl_id>
CHEMBL3916438

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)C[C@@H]3CNC(=O)N2Cc3ccncc3C2)COC1

> <full_mwt>
400.48

> <full_molformula>
C21H28N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
16792247

> <pubmed_id>
27541271

> <molregno>
2187383

> <chembl_id>
CHEMBL3978012

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)C[C@H]3CNC(=O)N2Cc3ccncc3C2)COC1

> <full_mwt>
400.48

> <full_molformula>
C21H28N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    5.2204   -3.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   -3.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   -5.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -5.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -6.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -6.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -5.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460   -4.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -3.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459   -2.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544   -3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6746   -3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219   -3.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9713   -3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8869   -2.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 11 20  1  6
 10 21  1  6
 13  2  1  0
  2 22  1  0
 22 23  2  0
 23 27  1  0
 26 24  1  0
 24 25  2  0
 25 22  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
17953747

> <pubmed_id>
28001399

> <molregno>
2213197

> <chembl_id>
CHEMBL4073286

> <canonical_smiles>
O=S(=O)(c1ccc2c(c1)OCO2)N1C[C@@H]2c3ccccc3-n3ccnc3[C@@H]2C1

> <full_mwt>
395.44

> <full_molformula>
C20H17N3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   19.6280   -4.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113   -7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1101   -7.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8182   -8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8164   -6.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5250   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284   -7.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2340   -6.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9475   -7.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5594   -6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241   -5.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4050   -5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9543   -7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387   -8.3236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5201   -6.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4496   -5.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8581   -5.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6750   -4.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8566   -4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0893   -5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6783   -5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2256   -6.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9750   -6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8906   -5.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2400   -9.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6637   -8.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 16 28  1  0
 15 29  2  0
M  END
> <activity_id>
17953748

> <pubmed_id>
28001399

> <molregno>
2223598

> <chembl_id>
CHEMBL4083687

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ccccc21

> <full_mwt>
386.43

> <full_molformula>
C19H18N2O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.7456  -10.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4544  -10.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377  -13.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365  -13.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446  -14.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428  -12.6620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514  -13.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548  -13.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604  -12.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739  -13.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3858  -12.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0505  -11.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314  -11.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807  -13.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651  -14.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4761  -13.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465  -12.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760  -11.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844  -11.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5014  -10.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830  -10.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157  -11.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5046  -11.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0520  -12.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013  -12.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7170  -11.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663  -15.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901  -14.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 16 28  1  0
 15 29  2  0
M  END
> <activity_id>
17953749

> <pubmed_id>
28001399

> <molregno>
2239114

> <chembl_id>
CHEMBL4099203

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ncccc21

> <full_mwt>
387.42

> <full_molformula>
C18H17N3O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.7456  -10.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4555  -11.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544  -10.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377  -13.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365  -13.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446  -14.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428  -12.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514  -13.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548  -13.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604  -12.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739  -13.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3858  -12.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0505  -11.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314  -11.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807  -13.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651  -14.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4761  -13.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465  -12.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760  -11.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844  -11.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5014  -10.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830  -10.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157  -11.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5046  -11.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0520  -12.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013  -12.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7170  -11.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663  -15.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901  -14.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 16 28  1  0
 15 29  2  0
M  END
> <activity_id>
17953750

> <pubmed_id>
28001399

> <molregno>
2206260

> <chembl_id>
CHEMBL4066349

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cnccc21

> <full_mwt>
387.42

> <full_molformula>
C18H17N3O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   16.0962  -10.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8061  -11.2013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8050  -10.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2883  -13.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2871  -14.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9952  -14.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9934  -12.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7020  -13.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7054  -14.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4110  -12.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1245  -13.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7364  -12.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4011  -11.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5820  -11.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1313  -14.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4157  -14.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8267  -13.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6971  -12.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6266  -11.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0350  -11.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8520  -10.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0336  -10.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2662  -11.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8552  -11.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4026  -12.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1519  -12.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0676  -11.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4169  -15.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8407  -14.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  1
 10 18  1  1
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 16 28  1  0
 15 29  2  0
M  END
> <activity_id>
17953751

> <pubmed_id>
28001399

> <molregno>
2233826

> <chembl_id>
CHEMBL4093915

> <canonical_smiles>
CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2c2cnccc21

> <full_mwt>
387.42

> <full_molformula>
C18H17N3O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    8.4982   -8.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 22  1  0
 25 21  2  0
 21 19  1  0
 26 22  2  0
 16 23  1  0
 15 24  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 29 30  1  0
M  END
> <activity_id>
17953752

> <pubmed_id>
28001399

> <molregno>
2203501

> <chembl_id>
CHEMBL4063590

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4ncn(C)c4c3)C[C@@H]2c2cnccc21

> <full_mwt>
397.46

> <full_molformula>
C19H19N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    8.6731   -9.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
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  8  7  2  0
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 15 11  1  0
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 13 14  1  0
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 11 17  1  6
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 13  2  1  0
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 28 29  2  0
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M  END
> <activity_id>
17953753

> <pubmed_id>
28001399

> <molregno>
2214867

> <chembl_id>
CHEMBL4074956

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4ocnc4c3)C[C@@H]2c2cnccc21

> <full_mwt>
384.42

> <full_molformula>
C18H16N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    8.6112   -9.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
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 15 11  1  0
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 13  2  1  0
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 16 23  1  0
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 29 25  1  0
M  END
> <activity_id>
17953754

> <pubmed_id>
28001399

> <molregno>
2241555

> <chembl_id>
CHEMBL4101644

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4scnc4c3)C[C@@H]2c2cnccc21

> <full_mwt>
400.49

> <full_molformula>
C18H16N4O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
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 13  2  1  0
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M  END
> <activity_id>
17953755

> <pubmed_id>
28001399

> <molregno>
2240583

> <chembl_id>
CHEMBL4100672

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccn4ccnc4c3)C[C@@H]2c2cnccc21

> <full_mwt>
383.43

> <full_molformula>
C18H17N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   15.3518  -10.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1612  -10.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2465   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4899   -9.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 22  2  0
 25 21  1  0
 21 19  2  0
 26 22  1  0
 16 23  1  0
 15 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END
> <activity_id>
17953756

> <pubmed_id>
28001399

> <molregno>
2222595

> <chembl_id>
CHEMBL4082684

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCC4)C[C@@H]2c2cnccc21

> <full_mwt>
385.45

> <full_molformula>
C19H19N3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   12.8882   -9.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3704  -13.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784  -13.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7853  -12.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886  -13.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942  -12.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077  -12.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4843  -11.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6652  -11.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146  -13.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4990  -13.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7803  -11.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098  -10.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1183  -11.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1169   -9.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1612  -10.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2465   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4899   -9.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 22  2  0
 25 21  1  0
 21 19  2  0
 26 22  1  0
 16 23  1  0
 15 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END
> <activity_id>
17953757

> <pubmed_id>
28001399

> <molregno>
2206170

> <chembl_id>
CHEMBL4066259

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C[C@@H]2c2cnccc21

> <full_mwt>
385.45

> <full_molformula>
C19H19N3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   12.6447   -8.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1280  -10.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269  -11.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349  -12.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331  -10.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5451  -11.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2507  -10.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9642  -10.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5762  -10.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2408   -9.5946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4217   -9.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2555  -12.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6665  -11.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368  -10.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4663   -8.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8748   -9.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734   -8.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6950   -9.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2567  -12.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6805  -12.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6935   -8.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1083   -8.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -8.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0030   -7.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2464   -7.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 22  2  0
 25 21  1  0
 21 19  2  0
 26 22  1  0
 16 23  1  0
 15 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END
> <activity_id>
17953758

> <pubmed_id>
28001399

> <molregno>
2214784

> <chembl_id>
CHEMBL4074873

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21

> <full_mwt>
383.43

> <full_molformula>
C19H17N3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   11.4698   -8.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1830   -9.3633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1819   -8.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486  -11.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6474  -12.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589  -12.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3571  -10.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0690  -11.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0724  -12.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5051  -12.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0641  -10.5575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0074   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4179  -10.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4163   -8.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2419  -10.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7874  -13.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2178  -12.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2403   -8.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6572   -9.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6471   -7.9314    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.4782   -9.3648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 22  2  0
 25 21  1  0
 21 19  2  0
 26 22  1  0
 16 23  1  0
 15 24  2  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
M  END
> <activity_id>
17953759

> <pubmed_id>
28001399

> <molregno>
2225030

> <chembl_id>
CHEMBL4085119

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C[C@@H]2c2cnccc21

> <full_mwt>
395.84

> <full_molformula>
C17H15ClFN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.0226   -8.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7325   -9.0139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7314   -8.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147  -11.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135  -11.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9216  -12.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9198  -10.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6284  -11.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6318  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374  -10.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6235  -10.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5530   -9.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9615   -9.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9600   -8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7671  -12.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7801   -8.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973   -9.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7817   -9.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3314  -10.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0869  -10.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0039   -9.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4622  -10.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 26  2  0
 24 21  1  0
 21 19  2  0
 16 22  1  0
 15 23  2  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 12 30  1  1
M  END
> <activity_id>
17953760

> <pubmed_id>
28001399

> <molregno>
2210526

> <chembl_id>
CHEMBL4070615

> <canonical_smiles>
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2

> <full_mwt>
401.44

> <full_molformula>
C19H19N3O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   11.4035   -7.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1134   -7.8913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1123   -7.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5956   -9.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945  -10.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025  -11.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -9.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0093   -9.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0127  -10.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7183   -9.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318   -9.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0437   -9.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  1  0
  2 19  1  0
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 20 26  2  0
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 27 28  1  0
 28 29  1  0
 29 25  1  0
  4 30  1  0
M  END
> <activity_id>
17953761

> <pubmed_id>
28001399

> <molregno>
2222101

> <chembl_id>
CHEMBL4082190

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cc(O)ccc21

> <full_mwt>
402.43

> <full_molformula>
C19H18N2O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 10  9  2  0
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M  END
> <activity_id>
18044242

> <pubmed_id>
28257199

> <molregno>
2212043

> <chembl_id>
CHEMBL4072132

> <canonical_smiles>
Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1

> <full_mwt>
432.36

> <full_molformula>
C21H23Cl2N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 11 10  2  0
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 20  2  1  0
 19 21  1  0
 22 23  3  0
 17 22  1  0
M  END
> <activity_id>
18044243

> <pubmed_id>
28257199

> <molregno>
2216972

> <chembl_id>
CHEMBL4077061

> <canonical_smiles>
N#Cc1cc(F)cc(OCc2cccc3nc(N)nc(N)c23)c1

> <full_mwt>
309.3

> <full_molformula>
C16H12FN5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18044244

> <pubmed_id>
28257199

> <molregno>
2201368

> <chembl_id>
CHEMBL4061457

> <canonical_smiles>
Cc1ncccc1OCc1cccc2nc(N)nc(N)c12

> <full_mwt>
281.32

> <full_molformula>
C15H15N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.6885   -1.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
18069029

> <pubmed_id>
28284804

> <molregno>
2206939

> <chembl_id>
CHEMBL4067028

> <canonical_smiles>
CN1C(=O)CCC1c1cc2[nH]c(-c3ccccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1

> <full_mwt>
462.53

> <full_molformula>
C24H22N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   20.4160   -6.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2433   -3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6433   -1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9337   -1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 13  2  0
 12  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
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 12 13  1  0
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 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <activity_id>
18073871

> <pubmed_id>
28498658

> <molregno>
2201404

> <chembl_id>
CHEMBL4061493

> <canonical_smiles>
CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ccnc2cc1C(N)=O

> <full_mwt>
329.4

> <full_molformula>
C18H23N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   31.0532   -1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 13  2  0
 12  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
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  9 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 16 17  2  0
 17 12  1  0
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 19 18  1  1
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 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <activity_id>
18073908

> <pubmed_id>
28498658

> <molregno>
2229530

> <chembl_id>
CHEMBL4089619

> <canonical_smiles>
CC(C)Oc1cc2c(O[C@@H]3CCCNC3)nccc2cc1C(N)=O

> <full_mwt>
329.4

> <full_molformula>
C18H23N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   34.7746   -4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  4  2  0
  4  1  1  0
  1  5  1  0
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  6  7  1  0
  6  8  1  0
  2  9  1  0
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 12 13  1  0
 13 14  1  0
 14 15  2  0
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 16 17  2  0
 17 12  1  0
 17 18  1  0
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 21 22  1  0
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 23 24  1  0
 24 20  1  0
 23 25  2  0
M  END
> <activity_id>
18073909

> <pubmed_id>
28498658

> <molregno>
2232249

> <chembl_id>
CHEMBL4092338

> <canonical_smiles>
CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   42.0592   -5.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 12  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
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 12 13  1  0
 13 14  1  0
 14 15  2  0
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 20 21  1  0
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 22 23  1  0
 23 24  1  0
 24 20  1  0
 23 25  2  0
M  END
> <activity_id>
18073910

> <pubmed_id>
28498658

> <molregno>
2204572

> <chembl_id>
CHEMBL4064661

> <canonical_smiles>
CC(C)Oc1cc2c(OC[C@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.4242  -12.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5707   -9.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
M  END
> <activity_id>
18073911

> <pubmed_id>
28498658

> <molregno>
2240002

> <chembl_id>
CHEMBL4100091

> <canonical_smiles>
COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <full_mwt>
315.33

> <full_molformula>
C16H17N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.3827  -12.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815  -13.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896  -13.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0878  -11.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 11  4  2  0
  4  1  1  0
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  2  8  1  0
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 11 12  1  0
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 18 17  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 22 24  2  0
M  END
> <activity_id>
18073912

> <pubmed_id>
28498658

> <molregno>
2213161

> <chembl_id>
CHEMBL4073250

> <canonical_smiles>
CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <full_mwt>
329.36

> <full_molformula>
C17H19N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   20.1604   -9.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9248   -8.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
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  7  9  2  0
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 11 12  1  0
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 13 14  1  0
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 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
M  END
> <activity_id>
18073913

> <pubmed_id>
28498658

> <molregno>
2201801

> <chembl_id>
CHEMBL4061890

> <canonical_smiles>
COc1cc2c(OC[C@@H]3CCC(=O)N3)ccnc2cc1C(N)=O

> <full_mwt>
315.33

> <full_molformula>
C16H17N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   24.9064  -12.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1986  -12.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1972  -13.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1966  -14.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  2  0
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  1  5  1  0
  5  6  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
M  END
> <activity_id>
18073914

> <pubmed_id>
28498658

> <molregno>
2223566

> <chembl_id>
CHEMBL4083655

> <canonical_smiles>
COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)=O

> <full_mwt>
314.34

> <full_molformula>
C17H18N2O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   31.7040  -12.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  2  0
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  1  5  1  0
  5  6  1  0
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 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
M  END
> <activity_id>
18073915

> <pubmed_id>
28498658

> <molregno>
2210426

> <chembl_id>
CHEMBL4070515

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)C[C@H]3C)nccc2cc1C(N)=O

> <full_mwt>
329.36

> <full_molformula>
C17H19N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   39.9625  -12.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.3862  -11.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
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 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 24 25  1  0
M  END
> <activity_id>
18073916

> <pubmed_id>
28498658

> <molregno>
2231345

> <chembl_id>
CHEMBL4091434

> <canonical_smiles>
CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.9838  -21.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
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 17 16  1  0
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 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 24 25  1  0
 25 26  1  0
M  END
> <activity_id>
18073917

> <pubmed_id>
28498658

> <molregno>
2243408

> <chembl_id>
CHEMBL4103497

> <canonical_smiles>
CCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

> <full_mwt>
357.41

> <full_molformula>
C19H23N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.4747  -21.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9433  -18.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8695  -17.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3856  -17.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7224  -18.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3256  -18.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1046  -18.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 24 25  1  0
 25 26  1  0
M  END
> <activity_id>
18073918

> <pubmed_id>
28498658

> <molregno>
2219154

> <chembl_id>
CHEMBL4079243

> <canonical_smiles>
COC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

> <full_mwt>
359.38

> <full_molformula>
C18H21N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   17.7787  -21.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0264  -18.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4675  -17.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 17 16  1  0
 18 17  1  1
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  1
M  END
> <activity_id>
18073919

> <pubmed_id>
28498658

> <molregno>
2216823

> <chembl_id>
CHEMBL4076912

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H](C)[C@H]3C)nccc2cc1C(N)=O

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   24.3203  -21.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6125  -20.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0092  -16.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  6
M  END
> <activity_id>
18073920

> <pubmed_id>
28498658

> <molregno>
2201712

> <chembl_id>
CHEMBL4061801

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@H](C)[C@H]3C)nccc2cc1C(N)=O

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   31.6462  -20.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.6923  -18.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 23  1  0
 22 19  1  0
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 20 18  1  0
 19 21  2  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
 22 25  1  1
 23 26  1  1
M  END
> <activity_id>
18073921

> <pubmed_id>
28498658

> <molregno>
2215463

> <chembl_id>
CHEMBL4075552

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@H]34)nccc2cc1C(N)=O

> <full_mwt>
327.34

> <full_molformula>
C17H17N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   38.8441  -21.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
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 23 22  1  0
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M  END
> <activity_id>
18073922

> <pubmed_id>
28498658

> <molregno>
2224139

> <chembl_id>
CHEMBL4084228

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H]4[C@@H](C)[C@H]34)nccc2cc1C(N)=O

> <full_mwt>
341.37

> <full_molformula>
C18H19N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
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 13 14  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  1
M  END
> <activity_id>
18073923

> <pubmed_id>
28498658

> <molregno>
2233031

> <chembl_id>
CHEMBL4093120

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O

> <full_mwt>
347.35

> <full_molformula>
C17H18FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   13.9105  -24.4598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  2  0
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  1  5  1  0
  5  6  1  0
  2  7  1  0
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M  END
> <activity_id>
18073924

> <pubmed_id>
28498658

> <molregno>
2211437

> <chembl_id>
CHEMBL4071526

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@H](F)[C@H]3C)nccc2cc1C(N)=O

> <full_mwt>
347.35

> <full_molformula>
C17H18FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   23.0727  -27.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
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 10 11  1  0
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M  END
> <activity_id>
18073925

> <pubmed_id>
28498658

> <molregno>
2221622

> <chembl_id>
CHEMBL4081711

> <canonical_smiles>
CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F

> <full_mwt>
361.37

> <full_molformula>
C18H20FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   30.3163  -24.4144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.0512  -26.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
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 10 11  1  0
 11 12  1  0
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M  END
> <activity_id>
18073926

> <pubmed_id>
28498658

> <molregno>
2206616

> <chembl_id>
CHEMBL4066705

> <canonical_smiles>
CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F

> <full_mwt>
361.37

> <full_molformula>
C18H20FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
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 10 11  1  0
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M  END
> <activity_id>
18073927

> <pubmed_id>
28498658

> <molregno>
2225110

> <chembl_id>
CHEMBL4085199

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@]4(F)[C@@H](C)[C@H]34)nccc2cc1C(N)=O

> <full_mwt>
359.36

> <full_molformula>
C18H18FN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
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 11  7  1  0
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 17  2  1  0
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M  END
> <activity_id>
18082362

> <pubmed_id>
28389149

> <molregno>
2226397

> <chembl_id>
CHEMBL4086486

> <canonical_smiles>
O=S(=O)(Nc1ncns1)c1cc(F)c(NCC23CCCN2CCC3)cc1F

> <full_mwt>
415.49

> <full_molformula>
C16H19F2N5O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082363

> <pubmed_id>
28389149

> <molregno>
2204949

> <chembl_id>
CHEMBL4065038

> <canonical_smiles>
O=S(=O)(Nc1ncns1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <full_mwt>
431.95

> <full_molformula>
C16H19ClFN5O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082364

> <pubmed_id>
28389149

> <molregno>
2201704

> <chembl_id>
CHEMBL4061793

> <canonical_smiles>
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <full_mwt>
430.96

> <full_molformula>
C17H20ClFN4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082365

> <pubmed_id>
28389149

> <molregno>
2220464

> <chembl_id>
CHEMBL4080553

> <canonical_smiles>
O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <full_mwt>
448.95

> <full_molformula>
C17H19ClF2N4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082366

> <pubmed_id>
28389149

> <molregno>
2240045

> <chembl_id>
CHEMBL4100134

> <canonical_smiles>
O=S(=O)(Nc1ncc(Cl)s1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <full_mwt>
465.4

> <full_molformula>
C17H19Cl2FN4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082367

> <pubmed_id>
28389149

> <molregno>
2213204

> <chembl_id>
CHEMBL4073293

> <canonical_smiles>
Cc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1

> <full_mwt>
444.99

> <full_molformula>
C18H22ClFN4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082368

> <pubmed_id>
28389149

> <molregno>
2232290

> <chembl_id>
CHEMBL4092379

> <canonical_smiles>
Cc1csc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)n1

> <full_mwt>
444.99

> <full_molformula>
C18H22ClFN4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082393

> <pubmed_id>
28389149

> <molregno>
2204611

> <chembl_id>
CHEMBL4064700

> <canonical_smiles>
Cc1nc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)sc1F

> <full_mwt>
462.98

> <full_molformula>
C18H21ClF2N4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082394

> <pubmed_id>
28389149

> <molregno>
2242497

> <chembl_id>
CHEMBL4102586

> <canonical_smiles>
O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <full_mwt>
442.92

> <full_molformula>
C19H21ClF2N4O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082395

> <pubmed_id>
28389149

> <molregno>
2214270

> <chembl_id>
CHEMBL4074359

> <canonical_smiles>
O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <full_mwt>
425.92

> <full_molformula>
C18H21ClFN5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
 10  9  2  0
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 13 14  1  0
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 26 22  2  0
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M  END
> <activity_id>
18082396

> <pubmed_id>
28389149

> <molregno>
2234757

> <chembl_id>
CHEMBL4094846

> <canonical_smiles>
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC23CCCN2CCC3)cc1F

> <full_mwt>
444.99

> <full_molformula>
C18H22ClFN4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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 10  2  1  0
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M  END
> <activity_id>
18082397

> <pubmed_id>
28389149

> <molregno>
2205652

> <chembl_id>
CHEMBL4065741

> <canonical_smiles>
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCCN2CCCC3)cc1F

> <full_mwt>
459.01

> <full_molformula>
C19H24ClFN4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082398

> <pubmed_id>
28389149

> <molregno>
2227078

> <chembl_id>
CHEMBL4087167

> <canonical_smiles>
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CC(F)(F)C3)cc1F

> <full_mwt>
466.94

> <full_molformula>
C17H18ClF3N4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082400

> <pubmed_id>
28389149

> <molregno>
2222841

> <chembl_id>
CHEMBL4082930

> <canonical_smiles>
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCCN2C[C@@H](F)C3)cc1F

> <full_mwt>
448.95

> <full_molformula>
C17H19ClF2N4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18082401

> <pubmed_id>
28389149

> <molregno>
2202691

> <chembl_id>
CHEMBL4062780

> <canonical_smiles>
CC1(C)CN2CCC[C@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1

> <full_mwt>
459.01

> <full_molformula>
C19H24ClFN4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   44.6242  -18.0696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   48.2200  -19.2991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   48.7852  -18.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3884  -17.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5780  -18.1290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  5  2  0
  7 10  1  0
  9  8  1  0
  8  2  1  0
  2  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 13  9  1  0
  9 14  1  1
 14 15  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  5  1  0
  5 22  1  0
 17 23  1  0
 22 24  1  0
 20 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  2  0
M  END
> <activity_id>
18082402

> <pubmed_id>
28389149

> <molregno>
2230642

> <chembl_id>
CHEMBL4090731

> <canonical_smiles>
CC1(C)CN2CCC[C@@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1

> <full_mwt>
459.01

> <full_molformula>
C19H24ClFN4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
  3  2  2  0
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  5  6  1  0
  6  4  1  0
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  8  9  1  0
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 10 11  1  0
 11  7  1  0
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 13 14  1  0
 14 15  2  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  2  1  0
  2 20  1  0
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 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 18 27  1  0
M  END
> <activity_id>
18082403

> <pubmed_id>
28389149

> <molregno>
2224554

> <chembl_id>
CHEMBL4084643

> <canonical_smiles>
O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <full_mwt>
430.96

> <full_molformula>
C17H20ClFN4O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
   31.5507  -21.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4629  -20.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.1851  -20.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  3  1  0
  3  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  2  0
  9 13  1  0
 12 10  1  0
 10 11  2  0
 11  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  9 17  1  0
 10  1  1  0
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 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  2  0
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 23 24  2  0
 24 25  1  0
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 27 28  1  0
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 29 30  1  0
 30 31  2  0
 31 27  1  0
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 26 32  1  0
 30 33  1  0
  4 34  1  6
  3 35  1  6
M  END
> <activity_id>
18083630

> <pubmed_id>
28408226

> <molregno>
2236252

> <chembl_id>
CHEMBL4096341

> <canonical_smiles>
Cc1ncn(-c2ccc(C(=O)N[C@H]3[C@H]4CC[C@H]3N(c3ncc(Cl)c5cnoc35)C4)c(Cl)c2)n1

> <full_mwt>
484.35

> <full_molformula>
C22H19Cl2N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.6706  -11.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4357  -11.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9566   -9.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  1
 15 16  1  0
 16 17  1  0
 18 16  1  0
 14 19  2  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 24 25  3  0
 22 24  1  0
 16 26  1  0
M  END
> <activity_id>
18087434

> <pubmed_id>
28817277

> <molregno>
2230623

> <chembl_id>
CHEMBL4090712

> <canonical_smiles>
CC(C)(C)C[C@@H]1COCc2nc(OCc3cccc(C#N)c3)cc(=O)n21

> <full_mwt>
353.42

> <full_molformula>
C20H23N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.4890   -4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4890   -4.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1943   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  1
 15 16  1  0
 16 17  1  0
 18 16  1  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 24 25  3  0
 22 24  1  0
M  END
> <activity_id>
18087435

> <pubmed_id>
28817277

> <molregno>
2231531

> <chembl_id>
CHEMBL4091620

> <canonical_smiles>
CC(C)C[C@@H]1COCc2nc(OCc3cccc(C#N)c3)cc(=O)n21

> <full_mwt>
339.39

> <full_molformula>
C19H21N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18087436

> <pubmed_id>
28817277

> <molregno>
2203748

> <chembl_id>
CHEMBL4063837

> <canonical_smiles>
CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21

> <full_mwt>
329.4

> <full_molformula>
C18H23N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 21 22  1  0
 22 23  2  0
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M  END
> <activity_id>
18087437

> <pubmed_id>
28817277

> <molregno>
2239268

> <chembl_id>
CHEMBL4099357

> <canonical_smiles>
CC(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21

> <full_mwt>
315.37

> <full_molformula>
C17H21N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 21 16  1  0
 14 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
M  END
> <activity_id>
18087438

> <pubmed_id>
28817277

> <molregno>
2212335

> <chembl_id>
CHEMBL4072424

> <canonical_smiles>
O=c1cc(OCCC2CC2)nc2n1[C@H](Cc1ccccc1)COC2

> <full_mwt>
326.4

> <full_molformula>
C19H22N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  6  7  2  0
  7  8  1  0
  8  9  2  0
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 13 14  1  0
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 21 16  1  0
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M  END
> <activity_id>
18087439

> <pubmed_id>
28817277

> <molregno>
2225483

> <chembl_id>
CHEMBL4085572

> <canonical_smiles>
Cc1csc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)n1

> <full_mwt>
369.45

> <full_molformula>
C19H19N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   33.4770  -16.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0
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  6  7  2  0
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M  END
> <activity_id>
18087440

> <pubmed_id>
28817277

> <molregno>
2203921

> <chembl_id>
CHEMBL4064010

> <canonical_smiles>
N#Cc1cccc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)c1

> <full_mwt>
373.41

> <full_molformula>
C22H19N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   32.5158  -10.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  6  1  0
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 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 18 27  1  0
M  END
> <activity_id>
18087441

> <pubmed_id>
28817277

> <molregno>
2217628

> <chembl_id>
CHEMBL4077717

> <canonical_smiles>
Cc1cccc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)n1

> <full_mwt>
363.42

> <full_molformula>
C21H21N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   24.7822   -2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0
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  3  6  1  0
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 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <activity_id>
18087442

> <pubmed_id>
28817277

> <molregno>
2241899

> <chembl_id>
CHEMBL4101988

> <canonical_smiles>
O=c1cc(OCc2ccccn2)nc2n1[C@H](Cc1ccccc1)COC2

> <full_mwt>
349.39

> <full_molformula>
C20H19N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   14.7241  -20.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0
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  3  6  1  0
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  6  7  2  0
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 27 22  1  0
M  END
> <activity_id>
18087443

> <pubmed_id>
28817277

> <molregno>
2206642

> <chembl_id>
CHEMBL4066731

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2n1[C@H](Cc1ccccc1)COC2

> <full_mwt>
382.85

> <full_molformula>
C21H19ClN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18087444

> <pubmed_id>
28817277

> <molregno>
2234167

> <chembl_id>
CHEMBL4094256

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2n1[C@@H](Cc1ccccc1)COC2

> <full_mwt>
382.85

> <full_molformula>
C21H19ClN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0
 18 19  2  0
 19 14  1  0
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M  END
> <activity_id>
18087445

> <pubmed_id>
28817277

> <molregno>
2244298

> <chembl_id>
CHEMBL4104387

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2n1CCOC2

> <full_mwt>
292.72

> <full_molformula>
C14H13ClN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   13.7024   -2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
18087446

> <pubmed_id>
28817277

> <molregno>
2226406

> <chembl_id>
CHEMBL4086495

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2n1CCCC2

> <full_mwt>
290.75

> <full_molformula>
C15H15ClN2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18087447

> <pubmed_id>
28817277

> <molregno>
2236574

> <chembl_id>
CHEMBL4096663

> <canonical_smiles>
Cc1cccc(COc2cc(=O)n3cc(Oc4cccnc4)ccc3n2)n1

> <full_mwt>
360.37

> <full_molformula>
C20H16N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18087448

> <pubmed_id>
28817277

> <molregno>
2218558

> <chembl_id>
CHEMBL4078647

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2ccc(Oc3cccnc3)cn12

> <full_mwt>
379.8

> <full_molformula>
C20H14ClN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18087449

> <pubmed_id>
28817277

> <molregno>
2228984

> <chembl_id>
CHEMBL4089073

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2ccccn12

> <full_mwt>
286.72

> <full_molformula>
C15H11ClN2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18087450

> <pubmed_id>
28817277

> <molregno>
2200791

> <chembl_id>
CHEMBL4060880

> <canonical_smiles>
O=c1cc(SCc2ccccn2)nc2ccccn12

> <full_mwt>
269.33

> <full_molformula>
C14H11N3OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18089333

> <pubmed_id>
28853885

> <molregno>
2210353

> <chembl_id>
CHEMBL4070442

> <canonical_smiles>
C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1

> <full_mwt>
372.35

> <full_molformula>
C16H19F3N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18089334

> <pubmed_id>
28853885

> <molregno>
2203517

> <chembl_id>
CHEMBL4063606

> <canonical_smiles>
C[C@]1(O)CCN(c2c(C#N)c(C(F)(F)F)nc3cc[nH]c23)C1

> <full_mwt>
310.28

> <full_molformula>
C14H13F3N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
> <activity_id>
18107298

> <pubmed_id>
29298069

> <molregno>
1991744

> <chembl_id>
CHEMBL3658860

> <canonical_smiles>
CCCCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1

> <full_mwt>
336.46

> <full_molformula>
C16H24N4O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18107299

> <pubmed_id>
29298069

> <molregno>
1987927

> <chembl_id>
CHEMBL3655081

> <canonical_smiles>
CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1

> <full_mwt>
323.42

> <full_molformula>
C14H21N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18107300

> <pubmed_id>
29298069

> <molregno>
2238959

> <chembl_id>
CHEMBL4099048

> <canonical_smiles>
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCCC#N)C1

> <full_mwt>
348.43

> <full_molformula>
C15H20N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 27  0  0  1  0  0  0  0  0999 V2000
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  1
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M  END
> <activity_id>
18107301

> <pubmed_id>
29298069

> <molregno>
1987932

> <chembl_id>
CHEMBL3655086

> <canonical_smiles>
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2COC2)C1

> <full_mwt>
351.43

> <full_molformula>
C15H21N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 25 21  1  0
M  END
> <activity_id>
18110958

> <pubmed_id>
29466005

> <molregno>
2140721

> <chembl_id>
CHEMBL3931350

> <canonical_smiles>
N#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(C2(O)CCC2)cc1

> <full_mwt>
332.36

> <full_molformula>
C20H16N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   -6.5003    3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374    3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    4.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058    5.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <activity_id>
18110959

> <pubmed_id>
29466005

> <molregno>
2137579

> <chembl_id>
CHEMBL3928208

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <full_mwt>
325.34

> <full_molformula>
C19H16FNO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  4  5  2  0
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  6  7  1  0
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 20 15  1  0
 18 21  1  0
 21 22  1  0
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 23 24  1  0
 24 25  1  0
 25 21  1  0
M  END
> <activity_id>
18110960

> <pubmed_id>
29466005

> <molregno>
2168519

> <chembl_id>
CHEMBL3959148

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)c(F)c12

> <full_mwt>
343.33

> <full_molformula>
C19H15F2NO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <activity_id>
18110961

> <pubmed_id>
29466005

> <molregno>
2131129

> <chembl_id>
CHEMBL3921758

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCO)cc3)cc12

> <full_mwt>
331.76

> <full_molformula>
C17H14ClNO4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.8166   -8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 12  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <activity_id>
18110962

> <pubmed_id>
29466005

> <molregno>
2194515

> <chembl_id>
CHEMBL3985144

> <canonical_smiles>
COCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1

> <full_mwt>
345.78

> <full_molformula>
C18H16ClNO4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 27 22  1  0
 17 28  1  0
 28 29  2  0
 29 14  1  0
M  END
> <activity_id>
18110963

> <pubmed_id>
29466005

> <molregno>
2101303

> <chembl_id>
CHEMBL3891932

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12

> <full_mwt>
414.89

> <full_molformula>
C22H23ClN2O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <activity_id>
18110964

> <pubmed_id>
29466005

> <molregno>
2180239

> <chembl_id>
CHEMBL3970868

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4CCCCO4)cc3)cc12

> <full_mwt>
355.82

> <full_molformula>
C20H18ClNO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   14.3763   -9.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0619   -8.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528   -6.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6478   -7.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759   -9.6638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
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 19 20  1  0
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  6 14  1  0
  7 21  1  0
M  END
> <activity_id>
18110966

> <pubmed_id>
29466005

> <molregno>
2227100

> <chembl_id>
CHEMBL4087189

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1

> <full_mwt>
302.72

> <full_molformula>
C15H11ClN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   14.7248   -9.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2008   -8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9475   -8.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9753   -6.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9922   -6.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013   -5.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8244   -9.2269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 17 18  1  0
 13 18  2  0
 19 20  1  0
 19 21  1  0
 17 19  1  0
  6 14  1  0
  7 22  1  0
M  END
> <activity_id>
18110967

> <pubmed_id>
29466005

> <molregno>
2237243

> <chembl_id>
CHEMBL4097332

> <canonical_smiles>
CN(C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1

> <full_mwt>
315.76

> <full_molformula>
C16H14ClN3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   15.3173   -8.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1219   -8.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7078   -8.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4169   -8.9271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
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 19 20  1  0
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 21 22  1  0
 13 21  1  0
  6 14  1  0
  7 23  1  0
M  END
> <activity_id>
18110968

> <pubmed_id>
29466005

> <molregno>
2219214

> <chembl_id>
CHEMBL4079303

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c(OC)n1

> <full_mwt>
332.74

> <full_molformula>
C16H13ClN2O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
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 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <activity_id>
18110969

> <pubmed_id>
29466005

> <molregno>
2100592

> <chembl_id>
CHEMBL3891221

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <full_mwt>
341.79

> <full_molformula>
C19H16ClNO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   16.4488   -4.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9289   -5.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 19 16  1  6
  6 13  1  0
  7 25  1  0
  5 26  1  0
M  END
> <activity_id>
18110970

> <pubmed_id>
29466005

> <molregno>
2244943

> <chembl_id>
CHEMBL4105032

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12

> <full_mwt>
357.36

> <full_molformula>
C20H17F2NO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.9456    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5328   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
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 19 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
M  END
> <activity_id>
18110971

> <pubmed_id>
29466005

> <molregno>
2196242

> <chembl_id>
CHEMBL3986871

> <canonical_smiles>
COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl

> <full_mwt>
345.79

> <full_molformula>
C17H16ClN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   12.1896   -9.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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  3  7  2  0
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 10 11  1  0
  5 11  2  0
  6  8  2  0
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 10 13  1  0
  2  3  1  0
  1  2  1  0
 12 14  2  0
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M  END
> <activity_id>
18120791

> <pubmed_id>
29035567

> <molregno>
2222656

> <chembl_id>
CHEMBL4082745

> <canonical_smiles>
Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O

> <full_mwt>
454.91

> <full_molformula>
C27H19ClN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.8244  -13.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  2  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
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  7  6  1  6
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 22 23  1  0
M  END
> <activity_id>
18126719

> <pubmed_id>
29300474

> <molregno>
1442758

> <chembl_id>
CHEMBL2181928

> <canonical_smiles>
C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1

> <full_mwt>
325.37

> <full_molformula>
C18H19N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144064

> <pubmed_id>
29045152

> <molregno>
2210669

> <chembl_id>
CHEMBL4070758

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H]2CCCN2C1=O

> <full_mwt>
932.1

> <full_molformula>
C52H57N11O6

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 68 75  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18144065

> <pubmed_id>
29045152

> <molregno>
2231546

> <chembl_id>
CHEMBL4091635

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(Cc2ccccc2)C(=O)[C@H]2CCCN2C1=O

> <full_mwt>
920.09

> <full_molformula>
C51H57N11O6

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144066

> <pubmed_id>
29045152

> <molregno>
2221262

> <chembl_id>
CHEMBL4081351

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCc2ccccc2)C(=O)[C@H]2CCCN2C1=O

> <full_mwt>
934.11

> <full_molformula>
C52H59N11O6

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144067

> <pubmed_id>
29045152

> <molregno>
2239285

> <chembl_id>
CHEMBL4099374

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C1=O

> <full_mwt>
948.14

> <full_molformula>
C53H61N11O6

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144068

> <pubmed_id>
29045152

> <molregno>
2242702

> <chembl_id>
CHEMBL4102791

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccccc2Cl)C(=O)[C@H]2CCCN2C1=O

> <full_mwt>
982.59

> <full_molformula>
C53H60ClN11O6

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144069

> <pubmed_id>
29045152

> <molregno>
2224746

> <chembl_id>
CHEMBL4084835

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C1=O

> <full_mwt>
984.12

> <full_molformula>
C53H59F2N11O6

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144070

> <pubmed_id>
29045152

> <molregno>
2210677

> <chembl_id>
CHEMBL4070766

> <canonical_smiles>
O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1

> <full_mwt>
929.13

> <full_molformula>
C55H60N8O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144071

> <pubmed_id>
29045152

> <molregno>
2218509

> <chembl_id>
CHEMBL4078598

> <canonical_smiles>
O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1

> <full_mwt>
918.15

> <full_molformula>
C55H63N7O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144072

> <pubmed_id>
29045152

> <molregno>
2236530

> <chembl_id>
CHEMBL4096619

> <canonical_smiles>
O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1

> <full_mwt>
904.12

> <full_molformula>
C54H61N7O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144073

> <pubmed_id>
29045152

> <molregno>
2207612

> <chembl_id>
CHEMBL4067701

> <canonical_smiles>
O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1

> <full_mwt>
897.11

> <full_molformula>
C50H56N8O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144074

> <pubmed_id>
29045152

> <molregno>
2228837

> <chembl_id>
CHEMBL4088926

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC1=O

> <full_mwt>
870.11

> <full_molformula>
C51H63N7O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144075

> <pubmed_id>
29045152

> <molregno>
2243284

> <chembl_id>
CHEMBL4103373

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <full_mwt>
876.14

> <full_molformula>
C49H61N7O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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 61 56  1  0
M  END
> <activity_id>
18144076

> <pubmed_id>
29045152

> <molregno>
2220945

> <chembl_id>
CHEMBL4081034

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <full_mwt>
848.08

> <full_molformula>
C47H57N7O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144077

> <pubmed_id>
29045152

> <molregno>
2237488

> <chembl_id>
CHEMBL4097577

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <full_mwt>
884.06

> <full_molformula>
C47H55F2N7O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144078

> <pubmed_id>
29045152

> <molregno>
2216684

> <chembl_id>
CHEMBL4076773

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <full_mwt>
902.05

> <full_molformula>
C47H54F3N7O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144079

> <pubmed_id>
29045152

> <molregno>
2229758

> <chembl_id>
CHEMBL4089847

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <full_mwt>
890.11

> <full_molformula>
C47H61F2N7O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144080

> <pubmed_id>
29045152

> <molregno>
2201684

> <chembl_id>
CHEMBL4061773

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O

> <full_mwt>
864.07

> <full_molformula>
C45H59F2N7O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144081

> <pubmed_id>
29045152

> <molregno>
2216928

> <chembl_id>
CHEMBL4077017

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <full_mwt>
914.09

> <full_molformula>
C48H57F2N7O7S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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 65 54  1  0
 26 66  1  0
M  END
> <activity_id>
18144082

> <pubmed_id>
29045152

> <molregno>
2204403

> <chembl_id>
CHEMBL4064492

> <canonical_smiles>
CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H]1Cc1cscn1

> <full_mwt>
911.14

> <full_molformula>
C51H58N8O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144083

> <pubmed_id>
29045152

> <molregno>
2218711

> <chembl_id>
CHEMBL4078800

> <canonical_smiles>
CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H]1Cc1cscn1

> <full_mwt>
925.17

> <full_molformula>
C52H60N8O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18167381

> <pubmed_id>
28626519

> <molregno>
2003079

> <chembl_id>
CHEMBL3670082

> <canonical_smiles>
Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccncn2)c1=O

> <full_mwt>
527.65

> <full_molformula>
C29H29N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
  6 24  1  0
 24  2  1  0
 24 25  2  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 35  2  0
 41 42  1  0
 42 43  1  0
 43 34  2  0
 43 44  1  0
 44 31  1  0
 44 45  2  0
 30 46  2  0
 46 26  1  0
 46 47  1  0
 47 48  1  0
M  END
> <activity_id>
18167382

> <pubmed_id>
28626519

> <molregno>
2003137

> <chembl_id>
CHEMBL3670139

> <canonical_smiles>
Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O

> <full_mwt>
666.85

> <full_molformula>
C37H42N6O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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   11.6642   -9.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6717   -8.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3765   -7.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0661   -9.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833   -5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6885   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -1.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7969   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7073    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852   -5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 13  1  0
 19 20  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  2  0
 35 36  1  0
 36 37  2  0
 37 29  1  0
 37 38  1  0
 38 26  1  0
 38 39  2  0
 25 40  2  0
 40 21  1  0
 40 41  1  0
 41 42  1  0
 11 43  1  0
 43 44  2  0
 44  8  1  0
M  END
> <activity_id>
18167383

> <pubmed_id>
28626519

> <molregno>
2003085

> <chembl_id>
CHEMBL3670088

> <canonical_smiles>
CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1

> <full_mwt>
593.73

> <full_molformula>
C34H39N7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 47 54  0  0  0  0  0  0  0  0999 V2000
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   21.6729   -2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3841   -3.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0911   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7939   -3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7936   -1.7817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 24  1  0
 30 31  1  0
 30 33  1  0
 31 35  1  0
 34 32  1  0
 32 33  1  0
 20 30  1  0
 34 35  1  0
 35 36  2  0
 36 38  1  0
 37 34  1  0
 37 38  2  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 31 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 44  1  0
 27 44  1  0
M  END
> <activity_id>
18167384

> <pubmed_id>
28626519

> <molregno>
2200364

> <chembl_id>
CHEMBL4060453

> <canonical_smiles>
Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O

> <full_mwt>
635.77

> <full_molformula>
C36H41N7O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 45 51  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  2  0
 36 37  1  0
 37 38  2  0
 38 30  1  0
 38 39  1  0
 39 27  1  0
 39 40  2  0
 26 41  2  0
 41 21  1  0
 41 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  2  0
 45  8  1  0
M  END
> <activity_id>
18167385

> <pubmed_id>
28626519

> <molregno>
2003091

> <chembl_id>
CHEMBL3670094

> <canonical_smiles>
CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1

> <full_mwt>
611.72

> <full_molformula>
C34H38FN7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 48 55  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
  6 24  1  0
 24  2  1  0
 24 25  2  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  2  0
 41 42  1  0
 42 43  2  0
 43 35  1  0
 43 44  1  0
 44 32  1  0
 44 45  2  0
 31 46  2  0
 46 26  1  0
 46 47  1  0
 47 48  1  0
M  END
> <activity_id>
18167386

> <pubmed_id>
28626519

> <molregno>
2003092

> <chembl_id>
CHEMBL3670095

> <canonical_smiles>
Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O

> <full_mwt>
653.76

> <full_molformula>
C36H40FN7O4

> <standard_relation>
>

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   21.7078  -19.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7067  -20.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4147  -20.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1244  -20.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1215  -19.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4129  -18.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4047  -18.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0643  -17.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8095  -16.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2088  -13.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8752  -12.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3543  -11.8768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0623  -12.4547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6590  -11.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2392  -16.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5759  -15.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5009  -12.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  6  7  1  0
  3 12  1  0
 15 13  1  0
 13 14  1  0
 13  9  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  1
 24 25  1  0
 24 26  1  0
 24 27  1  0
 15 28  1  1
 14 29  1  1
 23 30  1  0
M  END
> <activity_id>
18172132

> <pubmed_id>
29498843

> <molregno>
2218991

> <chembl_id>
CHEMBL4079080

> <canonical_smiles>
O=C(O[C@H](CO)C(F)(F)F)N1C[C@H]2[C@@H](C1)[C@@H]2c1ccn(-c2ccc(F)cc2)n1

> <full_mwt>
399.34

> <full_molformula>
C18H17F4N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   16.0001  -16.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6764  -16.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3230  -16.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0450  -15.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2292  -15.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1052  -16.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2987  -17.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0825  -17.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6735  -16.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4755  -16.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6920  -15.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2286  -16.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4596  -16.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4585  -17.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7018  -17.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4954  -15.0321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3  6  1  0
 12 13  3  0
  1 12  1  0
  9 14  1  0
  2 15  1  0
 11 16  1  0
M  END
> <activity_id>
18184153

> <pubmed_id>
28696695

> <molregno>
2235794

> <chembl_id>
CHEMBL4095883

> <canonical_smiles>
Cn1c(C#N)ccc1-c1ccc(O)cc1F

> <full_mwt>
216.22

> <full_molformula>
C12H9FN2O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.9051  -11.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6120  -12.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3217  -12.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3189  -11.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0250  -11.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7766  -12.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1370  -13.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19  8  2  0
 18 20  1  0
M  END
> <activity_id>
18212060

> <pubmed_id>
28802631

> <molregno>
2244255

> <chembl_id>
CHEMBL4104344

> <canonical_smiles>
Cc1ccc(-c2cnc(N)c(-c3cnn(C)c3)c2)cc1

> <full_mwt>
264.33

> <full_molformula>
C16H16N4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    6.4437   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9180    9.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    8.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 19 27  1  0
 27 28  2  0
 28 16  1  0
M  END
> <activity_id>
18212064

> <pubmed_id>
28802631

> <molregno>
2180438

> <chembl_id>
CHEMBL3971067

> <canonical_smiles>
CC(C)n1cc(-c2cc(-c3ccc(CN4CCOCC4)cc3)cnc2N)nn1

> <full_mwt>
378.48

> <full_molformula>
C21H26N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   11.0930   -3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409   -6.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890   -6.7985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
 12 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
M  END
> <activity_id>
18227478

> <pubmed_id>
29601185

> <molregno>
2217037

> <chembl_id>
CHEMBL4077126

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(C)c2c(=O)[nH]1

> <full_mwt>
416.41

> <full_molformula>
C20H19F3N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    7.3022   -7.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   -7.9266    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5537   -6.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5534   -3.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -8.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
 12 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
 28 31  1  0
 16 32  1  0
M  END
> <activity_id>
18227479

> <pubmed_id>
29601185

> <molregno>
2206341

> <chembl_id>
CHEMBL4066430

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(CO)c3)nc(CO)c2c(=O)[nH]1

> <full_mwt>
448.41

> <full_molformula>
C20H19F3N6O3

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.7986   -7.6261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028   -6.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   -7.2109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3370   -8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9691   -5.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
 12 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
 16 31  1  0
 29 32  1  0
M  END
> <activity_id>
18227480

> <pubmed_id>
29601185

> <molregno>
2234662

> <chembl_id>
CHEMBL4094751

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)c(CO)c3)nc(C)c2c(=O)[nH]1

> <full_mwt>
448.41

> <full_molformula>
C20H19F3N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.7983   -7.6257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024   -6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874   -7.2105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8038   -8.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
 12 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
 16 31  1  0
M  END
> <activity_id>
18227481

> <pubmed_id>
29601185

> <molregno>
2215292

> <chembl_id>
CHEMBL4075381

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(CO)c3)nc(C)c2c(=O)[nH]1

> <full_mwt>
432.41

> <full_molformula>
C20H19F3N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.7986   -7.6261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028   -6.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   -7.2109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3370   -8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5976   -6.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1113   -6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8515   -3.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6048   -3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0540   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -6.0898    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8056   -6.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0539   -2.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
 12 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
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 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
 29 31  1  0
 28 32  1  0
M  END
> <activity_id>
18227482

> <pubmed_id>
29601185

> <molregno>
2230482

> <chembl_id>
CHEMBL4090571

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(CO)c2c(=O)[nH]1

> <full_mwt>
448.41

> <full_molformula>
C20H19F3N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    6.8024   -6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3963   -6.0895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534   -2.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
 12 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
 28 31  1  0
M  END
> <activity_id>
18227483

> <pubmed_id>
29601185

> <molregno>
2216553

> <chembl_id>
CHEMBL4076642

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(CO)c2c(=O)[nH]1

> <full_mwt>
432.41

> <full_molformula>
C20H19F3N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.7856   -7.6114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -7.1970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9486   -5.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
 12 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
 29 31  1  0
 29 32  2  0
M  END
> <activity_id>
18227484

> <pubmed_id>
29601185

> <molregno>
2243404

> <chembl_id>
CHEMBL4103493

> <canonical_smiles>
Cc1nn2c(-c3c(C(=O)O)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(C)c2c(=O)[nH]1

> <full_mwt>
446.39

> <full_molformula>
C20H17F3N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.6784   -8.4208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -8.0056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2901   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5445   -3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
 27 30  1  0
 30 31  1  0
M  END
> <activity_id>
18227485

> <pubmed_id>
29601185

> <molregno>
2220175

> <chembl_id>
CHEMBL4080264

> <canonical_smiles>
COCc1nc(-c2c(C)nn(C)c2-c2ccc(C(F)(F)F)cc2)n2nc(C)[nH]c(=O)c12

> <full_mwt>
432.41

> <full_molformula>
C20H19F3N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    8.7314   -3.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848   -4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340   -6.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -6.8845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  2  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
  6 27  1  0
  2 28  1  0
 26 29  1  0
M  END
> <activity_id>
18227486

> <pubmed_id>
29601185

> <molregno>
2199786

> <chembl_id>
CHEMBL4059875

> <canonical_smiles>
Cc1nn2c(-c3c(C)n[nH]c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1

> <full_mwt>
404.35

> <full_molformula>
C18H15F3N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   11.2901   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6857   -7.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146   -9.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  2  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
  6 27  1  0
  2 28  1  0
 26 29  1  0
 27 30  1  0
  4 31  1  0
M  END
> <activity_id>
18227487

> <pubmed_id>
29601185

> <molregno>
2228053

> <chembl_id>
CHEMBL4088142

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1

> <full_mwt>
434.38

> <full_molformula>
C19H17F3N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.6784   -8.4208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2901   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  2  1  0
  7 15  1  0
 15 16  2  0
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 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
  6 27  1  0
  2 28  1  0
 26 29  1  0
  4 30  1  0
M  END
> <activity_id>
18227488

> <pubmed_id>
29601185

> <molregno>
2202308

> <chembl_id>
CHEMBL4062397

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1

> <full_mwt>
418.38

> <full_molformula>
C19H17F3N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  2  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
  6 27  1  0
  2 28  1  0
 26 29  1  0
  4 30  1  0
 29 31  1  0
 22 32  1  0
M  CHG  2  22   1  32  -1
M  END
> <activity_id>
18227489

> <pubmed_id>
29601185

> <molregno>
2224018

> <chembl_id>
CHEMBL4084107

> <canonical_smiles>
COCc1nc(-c2c(C)nn(C)c2-c2ccc(C(F)(F)F)cc2)n2c1c(=O)[nH]c(C)[n+]2[O-]

> <full_mwt>
448.41

> <full_molformula>
C20H19F3N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 20 28  1  0
 18 29  1  0
  5 30  1  0
  2 31  1  0
M  END
> <activity_id>
18227490

> <pubmed_id>
29601185

> <molregno>
2210944

> <chembl_id>
CHEMBL4071033

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C(F)F)c2c(=O)[nH]1

> <full_mwt>
438.36

> <full_molformula>
C19H15F5N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   14.3041   -7.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
  6 14  2  0
 13 15  2  0
 11 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 17 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
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 25 26  1  0
 26 27  2  0
 22 27  1  0
 25  2  1  0
 20 28  1  0
 18 29  1  0
  5 30  1  0
  2 31  1  0
 29 32  1  0
M  END
> <activity_id>
18227491

> <pubmed_id>
29601185

> <molregno>
2231781

> <chembl_id>
CHEMBL4091870

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C(F)F)c2c(=O)[nH]1

> <full_mwt>
454.36

> <full_molformula>
C19H15F5N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.9589  -10.3295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7516   -8.8360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
  6 14  2  0
 13 15  2  0
 11 16  1  0
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 19 20  1  0
 20 21  1  0
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 25 26  1  0
 26 27  2  0
 22 27  1  0
 25  2  1  0
 18 28  1  0
  5 29  1  0
  2 30  1  0
M  END
> <activity_id>
18227492

> <pubmed_id>
29601185

> <molregno>
2232740

> <chembl_id>
CHEMBL4092829

> <canonical_smiles>
Cc1nn2c(-c3c(C)n[nH]c3-c3ccc(C(F)(F)F)cc3)nc(C(F)F)c2c(=O)[nH]1

> <full_mwt>
424.33

> <full_molformula>
C18H13F5N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   11.1205   -8.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5294   -8.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3118   -5.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0704   -5.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2860   -8.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 12 13  1  0
 10 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
 14 27  1  0
M  END
> <activity_id>
18227493

> <pubmed_id>
29601185

> <molregno>
2240476

> <chembl_id>
CHEMBL4100565

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(Cl)cc3)nc(C)c2c(=O)[nH]1

> <full_mwt>
384.83

> <full_molformula>
C18H17ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   10.5253   -8.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8736   -5.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 12 13  1  0
 10 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
 26 27  1  0
M  END
> <activity_id>
18227494

> <pubmed_id>
29601185

> <molregno>
2213664

> <chembl_id>
CHEMBL4073753

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(Cl)cc3)nc(CO)c2c(=O)[nH]1

> <full_mwt>
384.83

> <full_molformula>
C18H17ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   13.0056   -8.8510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -8.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3388   -6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4890   -4.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  1  0
 14 22  1  0
 20 23  1  0
 18 24  2  0
 16 25  1  0
M  END
> <activity_id>
18227495

> <pubmed_id>
29601185

> <molregno>
2235189

> <chembl_id>
CHEMBL4095278

> <canonical_smiles>
Cc1nn2c(-c3c(C)n[nH]c3-c3ccc(O)nc3)nc(C)c2c(=O)[nH]1

> <full_mwt>
337.34

> <full_molformula>
C16H15N7O2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   10.1050   -9.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7502   -8.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
  3 11  2  0
 10 12  2  0
  8 13  1  0
  5 14  1  0
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 17 18  1  0
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 23 24  1  0
 19 24  2  0
 22 25  1  0
 25 26  1  0
 15 27  1  0
M  END
> <activity_id>
18227496

> <pubmed_id>
29601185

> <molregno>
2243637

> <chembl_id>
CHEMBL4103726

> <canonical_smiles>
COc1ccc(-c2[nH]nc(C)c2-c2nc(CO)c3c(=O)[nH]c(C)nn23)cn1

> <full_mwt>
367.37

> <full_molformula>
C17H17N7O3

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    9.4131   -8.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -6.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
  7 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 21 24  1  0
 24 25  1  0
 14 26  1  0
M  END
> <activity_id>
18227497

> <pubmed_id>
29601185

> <molregno>
2225714

> <chembl_id>
CHEMBL4085803

> <canonical_smiles>
COc1ccc(-c2[nH]nc(C)c2-c2nc(C)c3c(=O)[nH]c(C)nn23)cn1

> <full_mwt>
351.37

> <full_molformula>
C17H17N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   10.6795   -5.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8698   -4.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2082  -10.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
  7 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 13 17  2  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 21 24  1  0
 24 25  1  0
 14 26  1  0
  1 27  1  0
 16 28  1  0
M  END
> <activity_id>
18227498

> <pubmed_id>
29601185

> <molregno>
2235893

> <chembl_id>
CHEMBL4095982

> <canonical_smiles>
COc1ccc(-c2c(-c3nc(CO)c4c(=O)[nH]c(C)nn34)c(C)nn2C)cn1

> <full_mwt>
381.4

> <full_molformula>
C18H19N7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   12.1988   -5.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3969   -8.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7535   -8.4076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
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 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
M  END
> <activity_id>
18227499

> <pubmed_id>
29601185

> <molregno>
2217850

> <chembl_id>
CHEMBL4077939

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(C)c2c(=O)[nH]1

> <full_mwt>
403.37

> <full_molformula>
C18H16F3N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.0039  -10.0247    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0081   -9.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -9.6090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340  -10.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0436   -5.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2415   -8.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1529   -7.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6064   -5.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
 28 30  1  0
 27 31  1  0
M  END
> <activity_id>
18227500

> <pubmed_id>
29601185

> <molregno>
2214486

> <chembl_id>
CHEMBL4074575

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(CO)c2c(=O)[nH]1

> <full_mwt>
435.37

> <full_molformula>
C18H16F3N7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    9.6901   -8.5483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2445   -7.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
 28 30  1  0
M  END
> <activity_id>
18227501

> <pubmed_id>
29601185

> <molregno>
2241194

> <chembl_id>
CHEMBL4101283

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(C)c2c(=O)[nH]1

> <full_mwt>
419.37

> <full_molformula>
C18H16F3N7O2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    9.6901   -8.5483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2445   -7.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
 28 30  2  0
M  END
> <activity_id>
18227502

> <pubmed_id>
29601185

> <molregno>
2205861

> <chembl_id>
CHEMBL4065950

> <canonical_smiles>
Cc1nn2c(-c3c(C=O)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(C)c2c(=O)[nH]1

> <full_mwt>
417.35

> <full_molformula>
C18H14F3N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.8424   -9.1421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8821   -4.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0800   -7.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4370   -7.6033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893   -4.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
 27 30  1  0
M  END
> <activity_id>
18227503

> <pubmed_id>
29601185

> <molregno>
2233460

> <chembl_id>
CHEMBL4093549

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(CO)c2c(=O)[nH]1

> <full_mwt>
419.37

> <full_molformula>
C18H16F3N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   14.3413   -6.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9450   -6.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820  -10.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
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 15 16  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 16 24  2  0
 23 25  2  0
 18 26  1  0
M  END
> <activity_id>
18227504

> <pubmed_id>
29601185

> <molregno>
2209609

> <chembl_id>
CHEMBL4069698

> <canonical_smiles>
Cc1nc(-c2cnn3c2CN(CC2CCCC2)CC3)c2c(=O)[nH]cnn12

> <full_mwt>
353.43

> <full_molformula>
C18H23N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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   15.6464   -6.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   -5.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6248   -7.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9143   -6.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2639   -8.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
18227505

> <pubmed_id>
29601185

> <molregno>
2225775

> <chembl_id>
CHEMBL4085864

> <canonical_smiles>
Cc1nc(-c2cnn3c2CN(CC2CCCC2O)CC3)c2c(=O)[nH]cnn12

> <full_mwt>
369.43

> <full_molformula>
C18H23N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18227506

> <pubmed_id>
29601185

> <molregno>
2225775

> <chembl_id>
CHEMBL4085864

> <canonical_smiles>
Cc1nc(-c2cnn3c2CN(CC2CCCC2O)CC3)c2c(=O)[nH]cnn12

> <full_mwt>
369.43

> <full_molformula>
C18H23N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18227507

> <pubmed_id>
29601185

> <molregno>
321781

> <chembl_id>
CHEMBL370962

> <canonical_smiles>
COc1ccc(Cc2nc(O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3n2)cc1OC

> <full_mwt>
476.58

> <full_molformula>
C27H32N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18227508

> <pubmed_id>
29601185

> <molregno>
2217905

> <chembl_id>
CHEMBL4077994

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CC(O)C(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <full_mwt>
508.58

> <full_molformula>
C27H32N4O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   13.0607   -9.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
18227509

> <pubmed_id>
29601185

> <molregno>
2235946

> <chembl_id>
CHEMBL4096035

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1O

> <full_mwt>
478.55

> <full_molformula>
C26H30N4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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  4  5  1  0
  5  6  1  0
  6  7  2  0
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M  END
> <activity_id>
18227510

> <pubmed_id>
29601185

> <molregno>
2216310

> <chembl_id>
CHEMBL4076399

> <canonical_smiles>
COc1cc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)ccc1O

> <full_mwt>
478.55

> <full_molformula>
C26H30N4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18227511

> <pubmed_id>
29601185

> <molregno>
2228217

> <chembl_id>
CHEMBL4088306

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <full_mwt>
492.58

> <full_molformula>
C27H32N4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18227512

> <pubmed_id>
29601185

> <molregno>
2228217

> <chembl_id>
CHEMBL4088306

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <full_mwt>
492.58

> <full_molformula>
C27H32N4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   12.5025   -8.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
18227513

> <pubmed_id>
29601185

> <molregno>
2236859

> <chembl_id>
CHEMBL4096948

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(=O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <full_mwt>
490.56

> <full_molformula>
C27H30N4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18227514

> <pubmed_id>
29601185

> <molregno>
2209664

> <chembl_id>
CHEMBL4069753

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <full_mwt>
476.58

> <full_molformula>
C27H32N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18227515

> <pubmed_id>
29601185

> <molregno>
2201159

> <chembl_id>
CHEMBL4061248

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1O

> <full_mwt>
478.55

> <full_molformula>
C26H30N4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18227516

> <pubmed_id>
29601185

> <molregno>
2209822

> <chembl_id>
CHEMBL4069911

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <full_mwt>
492.58

> <full_molformula>
C27H32N4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    5.2275   -4.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -4.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -5.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1789   -7.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383   -3.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
 12  4  1  0
 12 13  1  0
 12 14  1  1
 13 15  1  0
 13 16  1  1
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  7 25  1  0
 25 26  1  0
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 31 26  1  0
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 29 33  1  0
 33 34  1  0
 18 35  1  0
 32 36  1  0
M  END
> <activity_id>
18227517

> <pubmed_id>
29601185

> <molregno>
2209822

> <chembl_id>
CHEMBL4069911

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <full_mwt>
492.58

> <full_molformula>
C27H32N4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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    8.2605  -15.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 14  1  0
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 19 20  1  0
 15 20  1  0
 21 22  1  0
 22 23  2  0
 20 23  1  0
 15 21  2  0
 17 24  1  0
 11 16  1  0
  7  8  1  0
  4  7  1  0
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  7 37  1  1
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M  END
> <activity_id>
18228535

> <pubmed_id>
29627981

> <molregno>
2223961

> <chembl_id>
CHEMBL4084050

> <canonical_smiles>
CCc1ccn2ccnc2c1N1CCCN([C@@H](CC(N)=O)C2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1

> <full_mwt>
522.69

> <full_molformula>
C29H42N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 29 33  0  0  1  0  0  0  0  0999 V2000
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   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
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  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 14  8  1  0
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 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
18240067

> <pubmed_id>
28445037

> <molregno>
2109380

> <chembl_id>
CHEMBL3900009

> <canonical_smiles>
Cc1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)nc1N1CCC[C@H](N)C1

> <full_mwt>
385.48

> <full_molformula>
C22H23N7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  2  0
  7  3  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 23  1  0
M  END
> <activity_id>
18240068

> <pubmed_id>
28445037

> <molregno>
2227075

> <chembl_id>
CHEMBL4087164

> <canonical_smiles>
CCn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](N)C5)n4)n[nH]c3cn2)cn1

> <full_mwt>
388.48

> <full_molformula>
C21H24N8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   -1.9044    9.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    8.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
M  END
> <activity_id>
18240069

> <pubmed_id>
28445037

> <molregno>
2188137

> <chembl_id>
CHEMBL3978766

> <canonical_smiles>
Cc1cncc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)n[nH]c3cn2)n1

> <full_mwt>
386.46

> <full_molformula>
C21H22N8

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
   11.0022   -5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2315   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0432   -5.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -5.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  7 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 16 17  2  0
 17 12  1  0
 17 18  1  0
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 21 22  1  0
 22 19  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 14  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <activity_id>
18244003

> <pubmed_id>
28005357

> <molregno>
2213301

> <chembl_id>
CHEMBL4073390

> <canonical_smiles>
Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1

> <full_mwt>
406.42

> <full_molformula>
C22H19FN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  1  0  0  0  0  0999 V2000
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    1.0533   -4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
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  6  7  1  0
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  8  9  1  0
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 14  9  1  0
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 18  5  1  0
 18  8  1  0
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 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 24  2  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <activity_id>
18244004

> <pubmed_id>
28005357

> <molregno>
2025673

> <chembl_id>
CHEMBL3692450

> <canonical_smiles>
CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@@](C)(O)c3cc(C)on3)cc1-2

> <full_mwt>
435.44

> <full_molformula>
C22H21N5O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   20.9127  -25.3907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3349  -24.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1234  -25.6022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0474  -23.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 19  1  0
  5  2  1  0
  2 25  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  4 26  1  0
 20 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
M  END
> <activity_id>
18264199

> <pubmed_id>
28684121

> <molregno>
2240324

> <chembl_id>
CHEMBL4100413

> <canonical_smiles>
O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2OC(F)F)c1

> <full_mwt>
485.41

> <full_molformula>
C25H16F5N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   -2.6177    3.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0
  1 20  1  0
  2 26  1  0
  2 27  1  0
  3 14  2  0
  4  7  1  0
  4 18  1  0
  4 19  1  0
  5  9  1  0
  5 14  1  0
  6  8  2  0
  6 24  1  0
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  7 12  2  0
  8 10  1  0
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  9 16  2  0
 10 13  2  0
 11 15  1  0
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 12 22  1  0
 13 21  1  0
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 15 21  2  0
 16 23  1  0
 17 25  1  0
 18 26  1  0
 19 27  1  0
 22 23  2  0
 24 25  2  0
M  END
> <activity_id>
18264200

> <pubmed_id>
28684121

> <molregno>
904374

> <chembl_id>
CHEMBL1480490

> <canonical_smiles>
O=C(COc1cccc2cccnc12)Nc1ccccc1N1CCOCC1

> <full_mwt>
363.42

> <full_molformula>
C21H21N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18271008

> <pubmed_id>
28892380

> <molregno>
2236936

> <chembl_id>
CHEMBL4097025

> <canonical_smiles>
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1

> <full_mwt>
525.6

> <full_molformula>
C27H33F2N7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18271009

> <pubmed_id>
28892380

> <molregno>
2216659

> <chembl_id>
CHEMBL4076748

> <canonical_smiles>
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1

> <full_mwt>
510.59

> <full_molformula>
C27H32F2N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18271338

> <pubmed_id>
29111717

> <molregno>
2226054

> <chembl_id>
CHEMBL4086143

> <canonical_smiles>
O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1

> <full_mwt>
232.21

> <full_molformula>
C12H9FN2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18300407

> <pubmed_id>
29878763

> <molregno>
2248659

> <chembl_id>
CHEMBL4109308

> <canonical_smiles>
O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1

> <full_mwt>
433.9

> <full_molformula>
C22H20ClN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 36  0  0  1  0  0  0  0  0999 V2000
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   -4.9498    9.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045   11.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   12.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   11.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   10.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   10.2052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
M  END
> <activity_id>
18300408

> <pubmed_id>
29878763

> <molregno>
2246910

> <chembl_id>
CHEMBL4107559

> <canonical_smiles>
Cc1cnc2c(c1)nnn2-c1ccc(C(=O)N(c2ncccc2Cl)[C@@H]2CCCNC2)nc1

> <full_mwt>
448.92

> <full_molformula>
C22H21ClN8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   10.9662  -20.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3885  -27.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690  -28.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  8  7  1  6
  7  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
  8 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
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  1 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 19 23  1  0
 25 29  1  0
M  END
> <activity_id>
18300409

> <pubmed_id>
29878763

> <molregno>
2259149

> <chembl_id>
CHEMBL4127458

> <canonical_smiles>
Cc1cncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)n1

> <full_mwt>
407.9

> <full_molformula>
C22H22ClN5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 40  0  0  1  0  0  0  0  0999 V2000
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    6.2736   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3738   -4.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5775   -6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -4.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
18319952

> <pubmed_id>
28947940

> <molregno>
2038045

> <chembl_id>
CHEMBL3704698

> <canonical_smiles>
Cc1nc(-c2cn3c(n2)-c2cc([C@@H](C)N4CCN(C(C)(C)C)CC4)c(C)cc2OCC3)n(C(C)C)n1

> <full_mwt>
491.68

> <full_molformula>
C28H41N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 36 40  0  0  1  0  0  0  0  0999 V2000
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 30 31  1  0
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 33 36  1  0
M  END
> <activity_id>
18319953

> <pubmed_id>
28947940

> <molregno>
2038040

> <chembl_id>
CHEMBL3704693

> <canonical_smiles>
Cc1nc(-c2cn3c(n2)-c2cc([C@@H](C)N4CCN(C(C)(C)C)CC4)c(F)cc2OCC3)n(C(C)C)n1

> <full_mwt>
495.65

> <full_molformula>
C27H38FN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 39  0  0  1  0  0  0  0  0999 V2000
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  -10.0108   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4496   -5.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
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 31 26  1  0
 29 32  1  0
 32 33  1  0
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 32 35  1  0
M  END
> <activity_id>
18319954

> <pubmed_id>
28947940

> <molregno>
2038048

> <chembl_id>
CHEMBL3704701

> <canonical_smiles>
Cc1nc(-c2cn3c(n2)-c2cc([C@H](C)N4CCN(C(C)(C)C)CC4)ncc2OCC3)n(C(C)C)n1

> <full_mwt>
478.65

> <full_molformula>
C26H38N8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    3.7768   -8.9743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3149  -14.9138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
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 15 16  2  0
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  5 29  1  0
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  1 32  1  0
M  END
> <activity_id>
18320053

> <pubmed_id>
28947942

> <molregno>
2268397

> <chembl_id>
CHEMBL4165366

> <canonical_smiles>
O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1

> <full_mwt>
495.83

> <full_molformula>
C20H12ClF6NO3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   21.3438  -23.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7751  -23.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
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 13  9  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
18327797

> <pubmed_id>
29057052

> <molregno>
2277072

> <chembl_id>
CHEMBL4174041

> <canonical_smiles>
CCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCCCC4)nn3)sc2c1

> <full_mwt>
491.66

> <full_molformula>
C27H33N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
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  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  8 11  1  0
 12 11  1  1
 13 14  2  0
 14 15  1  0
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 18 13  1  0
  1 13  1  0
 16 19  1  0
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 25 27  2  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 19  1  0
M  END
> <activity_id>
18375373

> <pubmed_id>
29348809

> <molregno>
2278493

> <chembl_id>
CHEMBL4175462

> <canonical_smiles>
O=C(O)[C@H]1CC[C@@H](Oc2nc3nc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)CC1

> <full_mwt>
440.93

> <full_molformula>
C23H25ClN4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0
 28 29  1  0
 27 30  1  1
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 30 32  2  0
  4 33  1  0
M  END
> <activity_id>
18375375

> <pubmed_id>
29348809

> <molregno>
2263387

> <chembl_id>
CHEMBL4160356

> <canonical_smiles>
O=C(O)[C@H]1CC[C@@H](Oc2nc3c(F)c(-c4ccc(-c5ccccc5)cc4)c(F)cc3[nH]2)CC1

> <full_mwt>
448.47

> <full_molformula>
C26H22F2N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   10.4745   -6.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  5 11  2  0
  6  8  2  0
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  2  3  1  0
  1  2  1  0
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 20 21  1  0
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 29  1  1  0
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 30 32  2  0
 27 33  1  0
M  END
> <activity_id>
18375376

> <pubmed_id>
29348809

> <molregno>
2222656

> <chembl_id>
CHEMBL4082745

> <canonical_smiles>
Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O

> <full_mwt>
454.91

> <full_molformula>
C27H19ClN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
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   29.4947  -13.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2028  -13.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2010  -11.9687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9096  -12.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  5  4  2  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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  8 11  1  0
 12 11  1  1
 13 14  2  0
 14 15  1  0
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 29 32  1  1
 27 33  1  6
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M  END
> <activity_id>
18375450

> <pubmed_id>
29348809

> <molregno>
2270208

> <chembl_id>
CHEMBL4167177

> <canonical_smiles>
O[C@@H]1CO[C@@H]2[C@H](Oc3nc4nc(-c5ccc(-c6ccccc6)cc5)c(Cl)cc4[nH]3)CO[C@H]12

> <full_mwt>
449.89

> <full_molformula>
C24H20ClN3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.6784   -8.4208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  1  0
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 21 24  1  0
 19 25  2  0
 17 26  1  0
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  2 28  1  0
 26 29  1  0
  4 30  1  0
M  END
> <activity_id>
18376678

> <pubmed_id>
29456790

> <molregno>
2202308

> <chembl_id>
CHEMBL4062397

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1

> <full_mwt>
418.38

> <full_molformula>
C19H17F3N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.8447   -8.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0
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  7  8  1  0
  8  9  2  0
  9  5  1  0
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 11 12  1  0
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M  END
> <activity_id>
18376679

> <pubmed_id>
29456790

> <molregno>
2274743

> <chembl_id>
CHEMBL4171712

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C)c2c(=O)[nH]1

> <full_mwt>
418.38

> <full_molformula>
C19H17F3N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    6.2764   -6.8845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6857   -7.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146   -9.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  2  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
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 22 23  1  0
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 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
  6 27  1  0
  2 28  1  0
 26 29  1  0
 27 30  1  0
  4 31  1  0
M  END
> <activity_id>
18376680

> <pubmed_id>
29456790

> <molregno>
2228053

> <chembl_id>
CHEMBL4088142

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1

> <full_mwt>
434.38

> <full_molformula>
C19H17F3N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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   15.0787   -3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7593   -9.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
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  5  6  1  0
  6  7  2  0
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  9  4  1  0
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 11 13  1  0
  6 14  1  0
  7  2  1  0
  2 15  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
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 23 24  1  0
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 26 22  1  0
 24 27  1  0
 19 28  1  0
M  END
> <activity_id>
18377495

> <pubmed_id>
29456800

> <molregno>
2265957

> <chembl_id>
CHEMBL4162926

> <canonical_smiles>
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3nc(C)no3)ccc2C)cc1

> <full_mwt>
400.46

> <full_molformula>
C19H20N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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   23.9601   -9.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
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  9  4  1  0
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 10 12  2  0
 11 13  1  0
  7  2  1  0
  2 14  1  0
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 23 24  2  0
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 25 21  1  0
 23 26  1  0
 18 27  1  0
M  END
> <activity_id>
18377496

> <pubmed_id>
29456800

> <molregno>
2273228

> <chembl_id>
CHEMBL4170197

> <canonical_smiles>
Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3nc(C)no3)c2)cc1

> <full_mwt>
386.43

> <full_molformula>
C18H18N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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   26.6676   -8.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 27  1  0
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 14 29  1  0
M  END
> <activity_id>
18377497

> <pubmed_id>
29456800

> <molregno>
2262599

> <chembl_id>
CHEMBL4159568

> <canonical_smiles>
COc1ccc(C(=O)NCc2nc(C)no2)cc1S(=O)(=O)Nc1ccc(C)cc1

> <full_mwt>
416.46

> <full_molformula>
C19H20N4O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
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  9  4  1  0
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 32 28  1  0
M  END
> <activity_id>
18377498

> <pubmed_id>
29456800

> <molregno>
2269822

> <chembl_id>
CHEMBL4166791

> <canonical_smiles>
Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(-c4ccno4)cc3)c2)n1

> <full_mwt>
453.48

> <full_molformula>
C21H19N5O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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  3  2  2  0
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  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
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  6 14  1  0
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 24 27  1  0
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M  END
> <activity_id>
18377499

> <pubmed_id>
29456800

> <molregno>
2277726

> <chembl_id>
CHEMBL4174695

> <canonical_smiles>
Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)n1

> <full_mwt>
420.88

> <full_molformula>
C18H17ClN4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18377500

> <pubmed_id>
29456800

> <molregno>
2275115

> <chembl_id>
CHEMBL4172084

> <canonical_smiles>
Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(-c4cnco4)cc3)c2)n1

> <full_mwt>
453.48

> <full_molformula>
C21H19N5O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 30 31  2  0
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 32 28  1  0
M  END
> <activity_id>
18377501

> <pubmed_id>
29456800

> <molregno>
2264520

> <chembl_id>
CHEMBL4161489

> <canonical_smiles>
Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1

> <full_mwt>
452.5

> <full_molformula>
C21H20N6O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18377502

> <pubmed_id>
29456800

> <molregno>
2278035

> <chembl_id>
CHEMBL4175004

> <canonical_smiles>
Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(Cl)cc1

> <full_mwt>
419.89

> <full_molformula>
C18H18ClN5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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   41.4738  -13.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   38.7205  -13.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9886  -19.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
  6 14  1  0
  7  2  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
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 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 19 28  1  0
 13 29  1  0
 14 30  1  0
M  END
> <activity_id>
18377503

> <pubmed_id>
29456800

> <molregno>
2262914

> <chembl_id>
CHEMBL4159883

> <canonical_smiles>
COc1ccc(C(=O)NC(C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1

> <full_mwt>
449.92

> <full_molformula>
C19H20ClN5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   38.7205  -13.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9886  -19.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
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 10 12  2  0
 11 13  1  0
  6 14  1  0
  7  2  1  0
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 13 22  1  0
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 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 19 28  1  0
 13 29  1  0
 14 30  1  0
M  END
> <activity_id>
18377504

> <pubmed_id>
29456800

> <molregno>
2262914

> <chembl_id>
CHEMBL4159883

> <canonical_smiles>
COc1ccc(C(=O)NC(C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1

> <full_mwt>
449.92

> <full_molformula>
C19H20ClN5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18377505

> <pubmed_id>
29456800

> <molregno>
757378

> <chembl_id>
CHEMBL1333494

> <canonical_smiles>
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2C)cc1

> <full_mwt>
395.48

> <full_molformula>
C21H21N3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18399252

> <pubmed_id>
29795756

> <molregno>
2262421

> <chembl_id>
CHEMBL4159390

> <canonical_smiles>
O=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(F)c1)c1cccc(CSCC(O)CO)c1

> <full_mwt>
515.99

> <full_molformula>
C25H23ClFN3O4S

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18399253

> <pubmed_id>
29795756

> <molregno>
2273054

> <chembl_id>
CHEMBL4170023

> <canonical_smiles>
COc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C(=O)Nc2ccc(Cl)cc2)c1

> <full_mwt>
484.88

> <full_molformula>
C21H16ClF3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18399254

> <pubmed_id>
29795756

> <molregno>
2275615

> <chembl_id>
CHEMBL4172584

> <canonical_smiles>
Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC(Nc4ccccn4)CC3)c2[nH]1

> <full_mwt>
400.41

> <full_molformula>
C20H19F3N6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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 10  9  2  0
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M  END
> <activity_id>
18399255

> <pubmed_id>
29795756

> <molregno>
2267722

> <chembl_id>
CHEMBL4164691

> <canonical_smiles>
Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC4(CCNC4=O)CC3)c2[nH]1

> <full_mwt>
377.37

> <full_molformula>
C18H18F3N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
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 10  9  2  0
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M  END
> <activity_id>
18399256

> <pubmed_id>
29795756

> <molregno>
2275210

> <chembl_id>
CHEMBL4172179

> <canonical_smiles>
N#Cc1c(C(F)(F)F)nc2cc[nH]c2c1N1CCC2(CCNC2=O)CC1

> <full_mwt>
363.34

> <full_molformula>
C17H16F3N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  1  0
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  4  5  1  0
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 10  9  2  0
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M  END
> <activity_id>
18399257

> <pubmed_id>
29795756

> <molregno>
2264598

> <chembl_id>
CHEMBL4161567

> <canonical_smiles>
Cc1[nH]c2c(N3CCC4(CCNC4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <full_mwt>
411.82

> <full_molformula>
C18H17ClF3N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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M  END
> <activity_id>
18399258

> <pubmed_id>
29795756

> <molregno>
2271858

> <chembl_id>
CHEMBL4168827

> <canonical_smiles>
Cc1[nH]c2c(N3CCC4(CCN(C)C4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <full_mwt>
425.84

> <full_molformula>
C19H19ClF3N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   28.1465  -11.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3429  -15.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
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  6  5  2  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
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 11 13  1  0
 11 14  1  0
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 15 16  3  0
  3 15  1  0
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 19  1  1  0
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 10 22  1  0
  9 23  1  0
  1 24  1  0
M  END
> <activity_id>
18399259

> <pubmed_id>
29795756

> <molregno>
2279715

> <chembl_id>
CHEMBL4176684

> <canonical_smiles>
Cc1[nH]c2c(N3CCC(O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <full_mwt>
358.75

> <full_molformula>
C15H14ClF3N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   25.1637  -23.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
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  6  7  1  0
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 10  6  1  0
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 11 13  1  0
 11 14  1  0
  2 11  1  0
 15 16  3  0
  3 15  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  1  1  0
  1 20  1  0
 20 21  1  0
  4 17  1  0
 10 22  1  0
  9 23  1  0
  1 24  1  0
M  END
> <activity_id>
18399260

> <pubmed_id>
29795756

> <molregno>
2263538

> <chembl_id>
CHEMBL4160507

> <canonical_smiles>
Cc1[nH]c2c(N3CCC(N)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <full_mwt>
357.77

> <full_molformula>
C15H15ClF3N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   35.6015   -6.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   35.1944   -6.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
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  5  6  1  0
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  8  7  2  0
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  8  9  1  0
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 10 11  1  0
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 12  8  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
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 17 18  3  0
  5 17  1  0
 19 20  1  0
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 20 21  1  0
 21  2  1  0
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 22 23  1  0
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 12 24  1  0
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M  END
> <activity_id>
18399261

> <pubmed_id>
29795756

> <molregno>
2271434

> <chembl_id>
CHEMBL4168403

> <canonical_smiles>
Cc1[nH]c2c(N3CCC(N)(C(N)=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <full_mwt>
400.79

> <full_molformula>
C16H16ClF3N6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   32.5198  -13.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  4  7  2  0
  6  5  2  0
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  6  7  1  0
  7  8  1  0
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 10  6  1  0
 11 12  1  0
 11 13  1  0
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 15 16  3  0
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 17 18  1  0
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 19  1  1  0
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 10 22  1  0
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 19 24  1  6
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M  END
> <activity_id>
18399262

> <pubmed_id>
29795756

> <molregno>
2278638

> <chembl_id>
CHEMBL4175607

> <canonical_smiles>
Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <full_mwt>
374.75

> <full_molformula>
C15H14ClF3N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   34.7017  -23.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
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 10  6  1  0
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 11 13  1  0
 11 14  1  0
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 15 16  3  0
  3 15  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  1  1  0
  1 20  1  0
 20 21  1  0
  4 17  1  0
 10 22  1  0
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 19 24  1  1
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M  END
> <activity_id>
18399263

> <pubmed_id>
29795756

> <molregno>
2268017

> <chembl_id>
CHEMBL4164986

> <canonical_smiles>
Cc1[nH]c2c(N3CCO[C@@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <full_mwt>
374.75

> <full_molformula>
C15H14ClF3N4O2

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
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 23  4  2  0
  4  1  1  0
  4  5  1  0
  6  7  1  0
  6  9  1  0
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 10  9  1  0
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M  END
> <activity_id>
18486650

> <pubmed_id>
29169673

> <molregno>
2281233

> <chembl_id>
CHEMBL4203082

> <canonical_smiles>
CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1

> <full_mwt>
456.55

> <full_molformula>
C26H28N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  2  2  0
  2  3  1  0
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 23  4  2  0
  4  1  1  0
  4  5  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  8 11  1  0
 10  9  1  0
 10 11  2  0
 11  5  1  0
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 13 10  1  0
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M  END
> <activity_id>
18486651

> <pubmed_id>
29169673

> <molregno>
2286971

> <chembl_id>
CHEMBL4208820

> <canonical_smiles>
CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1

> <full_mwt>
510.6

> <full_molformula>
C29H30N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  1  2  2  0
  2  3  1  0
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 22  4  2  0
  4  1  1  0
  4  5  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  8 11  1  0
 10  9  1  0
 10 11  2  0
 11  5  1  0
  5 12  2  0
 12 13  1  0
 13 10  1  0
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M  END
> <activity_id>
18486652

> <pubmed_id>
29169673

> <molregno>
2295364

> <chembl_id>
CHEMBL4217213

> <canonical_smiles>
CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)c(C(F)F)cc34)nn2C2CCOCC2)C1

> <full_mwt>
520.58

> <full_molformula>
C28H30F2N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  3  0
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 10 15  1  0
 15 16  2  0
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 18 19  2  0
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 23 18  1  0
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 22  1  1  0
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M  END
> <activity_id>
18530601

> <pubmed_id>
29733614

> <molregno>
2291637

> <chembl_id>
CHEMBL4213486

> <canonical_smiles>
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=C(CF)OC(N)=N1

> <full_mwt>
383.36

> <full_molformula>
C19H15F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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  7  1  1  0
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 22  1  1  0
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 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
M  END
> <activity_id>
18533601

> <pubmed_id>
29940120

> <molregno>
2289991

> <chembl_id>
CHEMBL4211840

> <canonical_smiles>
COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1

> <full_mwt>
365.39

> <full_molformula>
C20H19N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
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M  END
> <activity_id>
18533915

> <pubmed_id>
29944371

> <molregno>
2282325

> <chembl_id>
CHEMBL4204174

> <canonical_smiles>
Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1

> <full_mwt>
502.49

> <full_molformula>
C25H25F3N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18533916

> <pubmed_id>
29944371

> <molregno>
2293997

> <chembl_id>
CHEMBL4215846

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1

> <full_mwt>
502.49

> <full_molformula>
C25H25F3N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18533917

> <pubmed_id>
29944371

> <molregno>
2286661

> <chembl_id>
CHEMBL4208510

> <canonical_smiles>
Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)n2)cn1

> <full_mwt>
503.48

> <full_molformula>
C24H24F3N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   32.4315  -13.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1411  -13.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1383  -12.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4297  -12.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8445  -12.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5533  -12.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0514  -13.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2821  -13.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7823  -14.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2428  -14.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0271  -14.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4273  -11.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1337  -10.8357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7183  -10.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9655  -14.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5400  -13.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3118  -13.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3393  -12.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 23 22  1  1
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 17 24  1  0
 21 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 23 33  1  0
 33 34  1  0
 34  1  1  0
  1 35  1  0
 35 23  1  0
M  END
> <activity_id>
18533918

> <pubmed_id>
29944371

> <molregno>
2290072

> <chembl_id>
CHEMBL4211921

> <canonical_smiles>
Cn1cc(-c2ccc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)c(C(N)=O)n2)cn1

> <full_mwt>
489.45

> <full_molformula>
C23H22F3N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.3489  -18.4652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616  -17.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440  -17.7549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698  -16.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416  -18.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253  -17.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483  -16.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9402  -17.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4656  -18.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2820  -18.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949  -18.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2855  -17.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704  -17.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5121  -18.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181  -18.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353  -18.7996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5069  -19.5028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198  -19.5012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 12 15  1  0
  4 15  1  1
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <activity_id>
18533919

> <pubmed_id>
29944371

> <molregno>
2285193

> <chembl_id>
CHEMBL4207042

> <canonical_smiles>
CNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1

> <full_mwt>
474.39

> <full_molformula>
C20H19F5N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.3489  -18.4652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616  -17.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440  -17.7549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698  -16.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416  -18.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253  -17.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483  -16.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413  -16.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402  -17.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482  -18.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579  -17.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550  -16.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3554  -20.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425  -17.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2820  -18.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2855  -17.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5121  -18.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7353  -18.7996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5069  -19.5028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198  -19.5012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476  -20.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 12 15  1  0
  4 15  1  1
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 19 34  1  0
M  END
> <activity_id>
18533920

> <pubmed_id>
29944371

> <molregno>
2294522

> <chembl_id>
CHEMBL4216371

> <canonical_smiles>
CCNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1

> <full_mwt>
488.41

> <full_molformula>
C21H21F5N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.4857  -17.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8943  -16.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4857  -15.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8943  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7197  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1283  -15.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7197  -16.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643  -17.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8943  -18.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643  -15.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0217  -13.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2004  -13.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -12.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4303  -12.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -13.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2004  -14.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2154  -16.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9160  -15.9889    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 17 18  1  0
 18 19  1  6
 17 20  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 24 27  1  0
 18 21  1  0
 11 17  1  0
 10 14  1  0
  3 10  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 29 33  1  0
 33 34  1  0
  6 31  1  0
 28 35  1  0
 28 36  1  0
 28 37  1  0
M  END
> <activity_id>
18533921

> <pubmed_id>
29944371

> <molregno>
2289977

> <chembl_id>
CHEMBL4211826

> <canonical_smiles>
C[C@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1

> <full_mwt>
516.52

> <full_molformula>
C26H27F3N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   13.4208  -17.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8294  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6549  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
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 21 22  1  0
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  6 31  1  0
 28 35  1  0
 28 36  1  0
 28 37  1  0
M  END
> <activity_id>
18533922

> <pubmed_id>
29944371

> <molregno>
2290517

> <chembl_id>
CHEMBL4212366

> <canonical_smiles>
C[C@@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1

> <full_mwt>
516.52

> <full_molformula>
C26H27F3N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
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M  END
> <activity_id>
18533923

> <pubmed_id>
29944371

> <molregno>
2285615

> <chembl_id>
CHEMBL4207464

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)c(F)c4)CC3)c(C(N)=O)c2)c1

> <full_mwt>
520.48

> <full_molformula>
C25H24F4N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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  1  9  1  0
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 13 14  1  0
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M  END
> <activity_id>
18533924

> <pubmed_id>
29944371

> <molregno>
2287093

> <chembl_id>
CHEMBL4208942

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC5CC5)c(F)c4)CC3)c(C(N)=O)c2)c1

> <full_mwt>
492.55

> <full_molformula>
C27H29FN4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.1670  -16.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  6  7  1  0
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  1  8  2  0
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 11 12  1  0
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M  END
> <activity_id>
18533925

> <pubmed_id>
29944371

> <molregno>
2282221

> <chembl_id>
CHEMBL4204070

> <canonical_smiles>
Cn1cnc(-c2cnc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1

> <full_mwt>
503.48

> <full_molformula>
C24H24F3N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    8.3709  -15.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639  -11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583  -11.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648  -14.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -15.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -13.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  1
 20 16  1  6
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533926

> <pubmed_id>
29944371

> <molregno>
2282757

> <chembl_id>
CHEMBL4204606

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.9582  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -13.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -15.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639  -11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583  -11.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648  -14.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -15.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -13.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  6
 20 16  1  1
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533927

> <pubmed_id>
29944371

> <molregno>
2294424

> <chembl_id>
CHEMBL4216273

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.9582  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -13.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -15.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639  -11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583  -11.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648  -14.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -15.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -13.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  6
 20 16  1  6
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533928

> <pubmed_id>
29944371

> <molregno>
2293999

> <chembl_id>
CHEMBL4215848

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.9582  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -13.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -15.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639  -11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583  -11.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648  -14.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -15.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -13.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  1
 20 16  1  1
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533929

> <pubmed_id>
29944371

> <molregno>
2289043

> <chembl_id>
CHEMBL4210892

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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   21.6214  -12.1398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 10 14  1  0
 14 15  1  0
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M  END
> <activity_id>
18533930

> <pubmed_id>
29944371

> <molregno>
2290644

> <chembl_id>
CHEMBL4212493

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c(C(N)=O)c2)c1

> <full_mwt>
538.47

> <full_molformula>
C25H23F5N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
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  5 10  1  0
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M  END
> <activity_id>
18533931

> <pubmed_id>
29944371

> <molregno>
2295605

> <chembl_id>
CHEMBL4217454

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
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  5 10  1  0
 14 15  1  0
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 12 37  1  0
M  END
> <activity_id>
18533932

> <pubmed_id>
29944371

> <molregno>
2295076

> <chembl_id>
CHEMBL4216925

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 26 29  1  0
 22 23  1  0
 14 20  1  0
 16 31  1  6
 17 13  1  6
  3 13  1  0
 30 32  1  0
 30 33  1  0
 30 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END
> <activity_id>
18533933

> <pubmed_id>
29944371

> <molregno>
2284683

> <chembl_id>
CHEMBL4206532

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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   19.6560  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -14.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -14.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9483   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497   -9.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 10 11  1  0
  5 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
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 27 28  1  0
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 29 30  1  0
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 30 32  1  0
 30 33  1  0
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 12 35  1  0
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 12 37  1  0
M  END
> <activity_id>
18533934

> <pubmed_id>
29944371

> <molregno>
2281910

> <chembl_id>
CHEMBL4203759

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  4 11  2  0
  4 12  1  0
 13  2  1  0
  8 13  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 21 22  2  0
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 30 32  1  0
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M  END
> <activity_id>
18533935

> <pubmed_id>
29944371

> <molregno>
2286789

> <chembl_id>
CHEMBL4208638

> <canonical_smiles>
CC(C)(CO)Oc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    9.1212  -12.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5363  -12.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353  -12.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
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  2  4  1  0
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 11 32  1  0
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M  END
> <activity_id>
18533936

> <pubmed_id>
29944371

> <molregno>
2286275

> <chembl_id>
CHEMBL4208124

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c2)c1

> <full_mwt>
479.43

> <full_molformula>
C22H21F4N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
  7 10  1  0
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 15 17  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 25 29  1  0
 29 30  1  0
 22 27  1  0
 19 31  1  0
 18 20  1  0
 14 18  1  1
  1 12  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END
> <activity_id>
18533937

> <pubmed_id>
29944371

> <molregno>
2291189

> <chembl_id>
CHEMBL4213038

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c2)c1

> <full_mwt>
479.43

> <full_molformula>
C22H21F4N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    8.0511  -12.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955  -11.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544  -13.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838  -14.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870  -14.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610  -14.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8489  -14.6443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301  -13.8015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
  7 10  1  0
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
 23 28  1  0
 20 32  1  0
 19 21  1  0
 15 19  1  6
  1 12  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
> <activity_id>
18533938

> <pubmed_id>
29944371

> <molregno>
2289685

> <chembl_id>
CHEMBL4211534

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1

> <full_mwt>
497.42

> <full_molformula>
C22H20F5N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.0217  -12.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511  -12.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955  -11.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544  -13.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838  -14.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870  -14.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610  -14.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316  -13.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1964  -11.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8489  -14.6443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301  -13.8015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
  7 10  1  0
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
 23 28  1  0
 20 32  1  0
 19 21  1  0
 15 19  1  1
  1 12  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
> <activity_id>
18533939

> <pubmed_id>
29944371

> <molregno>
2294651

> <chembl_id>
CHEMBL4216500

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1

> <full_mwt>
497.42

> <full_molformula>
C22H20F5N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.4952  -10.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7485   -9.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2995   -9.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7119   -8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3019   -7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868   -7.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286  -10.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5269  -11.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371  -10.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1  6  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  3 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <activity_id>
18534215

> <pubmed_id>
29944372

> <molregno>
2291626

> <chembl_id>
CHEMBL4213475

> <canonical_smiles>
NC(=O)c1sc(N2CCOCC2)cc1OCCc1ccccc1

> <full_mwt>
332.43

> <full_molformula>
C17H20N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.3894  -11.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0568  -11.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8019  -12.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769  -12.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7220  -11.6265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6749   -9.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1039   -9.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415  -11.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0130  -10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976  -10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3560   -8.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8275  -13.8323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480  -13.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9836  -14.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  1  6  1  0
 10 11  1  0
  9 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 11 12  1  0
  2  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 18 22  1  0
  4 18  1  0
M  END
> <activity_id>
18534216

> <pubmed_id>
29944372

> <molregno>
2282426

> <chembl_id>
CHEMBL4204275

> <canonical_smiles>
NC(=O)c1sc(CN2CCOCC2)cc1OCCc1ccccc1

> <full_mwt>
346.45

> <full_molformula>
C18H22N2O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.7614  -13.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4289  -13.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1739  -14.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489  -14.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0940  -13.9030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7614  -12.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0470  -12.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759  -12.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2135  -13.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850  -12.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1697  -12.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3412  -11.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281  -11.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8996  -10.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6842  -10.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1258  -11.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558   -9.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6404   -9.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8942  -16.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5586  -15.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435  -15.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640  -15.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1996  -16.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147  -16.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8119   -8.2963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2535   -9.6553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4250   -8.8483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  1  6  1  0
 10 11  1  0
  9 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 18 19  1  0
 15 18  1  0
 11 12  1  0
  2  9  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
  4 23  1  0
 19 26  1  0
 19 27  1  0
 19 28  1  0
M  END
> <activity_id>
18534217

> <pubmed_id>
29944372

> <molregno>
2294619

> <chembl_id>
CHEMBL4216468

> <canonical_smiles>
NC(=O)c1sc(N2CCOCC2)cc1OCCc1ccc(OC(F)(F)F)cc1

> <full_mwt>
416.42

> <full_molformula>
C18H19F3N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.7017  -11.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8793  -11.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5636  -10.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1909   -9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8943  -10.2068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2375  -11.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0487  -11.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9967   -7.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414   -7.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4108  -13.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9942  -13.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9798  -12.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  1  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
  4 12  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 20  1  0
 19 21  1  0
 16 19  1  0
  2 15  1  0
M  END
> <activity_id>
18534218

> <pubmed_id>
29944372

> <molregno>
2281094

> <chembl_id>
CHEMBL4202943

> <canonical_smiles>
CC1(COc2cc(N3CCOCC3)sc2C(N)=O)COC1

> <full_mwt>
312.39

> <full_molformula>
C14H20N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.7271  -11.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7271  -12.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416  -12.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416  -13.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7271  -13.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127  -13.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127  -12.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127  -10.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416  -10.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693  -14.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693  -13.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5837  -13.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4429  -12.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0
 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 17 18  1  0
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 23 24  1  0
 19 24  2  0
 21 25  1  0
 18 19  1  0
  3 16  1  0
M  END
> <activity_id>
18534219

> <pubmed_id>
29944372

> <molregno>
2293007

> <chembl_id>
CHEMBL4214856

> <canonical_smiles>
NC(=O)c1cc(N2CCOCC2)ccc1OCCc1cccc(F)c1

> <full_mwt>
344.39

> <full_molformula>
C19H21FN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 27  0  0  1  0  0  0  0  0999 V2000
    2.5956   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  6  7  1  0
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  8  9  1  0
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 11 13  1  0
 13 14  1  1
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  6
 21 22  2  0
 10 23  1  0
 23  6  1  0
 23 24  2  0
 24  3  1  0
M  END
> <activity_id>
18534220

> <pubmed_id>
29944372

> <molregno>
255477

> <chembl_id>
CHEMBL1294

> <canonical_smiles>
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12

> <full_mwt>
324.42

> <full_molformula>
C20H24N2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
    2.9538   -0.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9564   -0.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2419   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419   -1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0985   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6708   -1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 29  1  0
  2 15  1  0
  2 30  1  0
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  3 32  1  0
  4 21  1  0
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  5 14  3  0
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  6 28  1  0
  6 31  1  0
  7  8  1  0
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 10 12  2  0
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 13 16  1  0
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 17 23  1  0
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 21 25  2  0
 22 24  1  0
 22 26  2  0
 22 27  1  0
 25 26  1  0
 27 28  1  0
M  END
> <activity_id>
18534221

> <pubmed_id>
29944372

> <molregno>
1219

> <chembl_id>
CHEMBL6966

> <canonical_smiles>
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC

> <full_mwt>
454.61

> <full_molformula>
C27H38N2O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    3.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5549    3.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1470   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  9  1  0
  4  1  1  0
  5  8  1  0
  6  1  1  0
  7 11  1  0
  8 13  1  0
  9  7  1  0
 10  4  1  0
 11  5  1  0
 12 14  1  0
 13 15  2  0
 14 10  2  0
 15 10  1  0
 16  7  1  0
 17  3  1  0
 18 17  1  0
 19 17  1  0
 12  8  2  0
M  END
> <activity_id>
18534222

> <pubmed_id>
29944372

> <molregno>
1279

> <chembl_id>
CHEMBL24

> <canonical_smiles>
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

> <full_mwt>
266.34

> <full_molformula>
C14H22N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18534223

> <pubmed_id>
29944372

> <molregno>
789

> <chembl_id>
CHEMBL13

> <canonical_smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1

> <full_mwt>
267.37

> <full_molformula>
C15H25NO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18557938

> <pubmed_id>
30141927

> <molregno>
2281132

> <chembl_id>
CHEMBL4202981

> <canonical_smiles>
O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1

> <full_mwt>
761.72

> <full_molformula>
C36H42Cl2N4O8S

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18670879

> <pubmed_id>
30036059

> <molregno>
2100592

> <chembl_id>
CHEMBL3891221

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <full_mwt>
341.79

> <full_molformula>
C19H16ClNO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 22 24  1  0
M  END
> <activity_id>
18670880

> <pubmed_id>
30036059

> <molregno>
2196242

> <chembl_id>
CHEMBL3986871

> <canonical_smiles>
COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl

> <full_mwt>
345.79

> <full_molformula>
C17H16ClN3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0
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  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 19 16  1  6
  6 13  1  0
  7 25  1  0
  5 26  1  0
M  END
> <activity_id>
18670881

> <pubmed_id>
30036059

> <molregno>
2244943

> <chembl_id>
CHEMBL4105032

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12

> <full_mwt>
357.36

> <full_molformula>
C20H17F2NO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   15.8981   -3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1501   -5.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1490   -6.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8570   -6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8552   -5.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6845   -2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1370   -2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3373   -2.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0851   -3.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4835   -2.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9831   -4.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7 16  2  0
 15  8  2  0
  8  5  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
 20 22  2  0
 19 20  1  0
  6 23  1  0
 12  1  1  0
  1 24  1  0
 25 21  1  6
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  1  0
 31 33  2  0
 29 31  1  6
 28 34  1  1
 27 35  1  6
 26 36  1  1
M  END
> <activity_id>
18670882

> <pubmed_id>
30036059

> <molregno>
2314361

> <chembl_id>
CHEMBL4249790

> <canonical_smiles>
O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <full_mwt>
517.92

> <full_molformula>
C25H24ClNO9

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   17.9025  -12.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9014  -13.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6094  -14.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6076  -12.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1968  -12.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1979  -11.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4909  -11.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7823  -11.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1359   -8.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2314   -9.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 12  2  0
 11  4  2  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 16 17  1  0
 16 18  2  0
 15 16  1  0
  2 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 25 17  1  6
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  1  0
 31 33  2  0
 29 31  1  6
 28 34  1  1
 26 35  1  1
 27 36  1  6
M  END
> <activity_id>
18670883

> <pubmed_id>
30036059

> <molregno>
2314824

> <chembl_id>
CHEMBL4250253

> <canonical_smiles>
COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl

> <full_mwt>
521.91

> <full_molformula>
C23H24ClN3O9

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   20.0899  -21.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0888  -22.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7968  -22.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7950  -21.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3842  -21.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3853  -20.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6784  -19.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9698  -20.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6802  -21.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5037  -21.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9185  -19.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 12  2  0
 11  4  2  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 16 17  1  0
 16 18  2  0
 15 16  1  0
  2 19  1  0
  4 20  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21  8  1  6
 27 17  1  6
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 34  1  0
 33 35  2  0
 31 33  1  6
 29 36  1  6
 30 37  1  1
 28 38  1  1
M  END
> <activity_id>
18670884

> <pubmed_id>
30036059

> <molregno>
2310571

> <chembl_id>
CHEMBL4246000

> <canonical_smiles>
O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12

> <full_mwt>
533.48

> <full_molformula>
C26H25F2NO9

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   19.6280   -4.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
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 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 16 28  1  0
 15 29  2  0
M  END
> <activity_id>
18685584

> <pubmed_id>
28575722

> <molregno>
2223598

> <chembl_id>
CHEMBL4083687

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ccccc21

> <full_mwt>
386.43

> <full_molformula>
C19H18N2O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   18.3499   -4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0669   -5.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
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M  END
> <activity_id>
18685585

> <pubmed_id>
28575722

> <molregno>
2329719

> <chembl_id>
CHEMBL4290271

> <canonical_smiles>
COc1ccccc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1

> <full_mwt>
363.39

> <full_molformula>
C17H17NO6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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   29.8207   -2.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2665   -3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6588   -4.9239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  6  2  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
M  END
> <activity_id>
18685586

> <pubmed_id>
28575722

> <molregno>
2330130

> <chembl_id>
CHEMBL4290682

> <canonical_smiles>
O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@@H](c2ccccc2F)C1

> <full_mwt>
349.38

> <full_molformula>
C17H16FNO4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   29.5996   -2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0392   -6.8982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.7833   -3.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  6  2  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
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 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 11 27  2  0
M  END
> <activity_id>
18685587

> <pubmed_id>
28575722

> <molregno>
2324320

> <chembl_id>
CHEMBL4284872

> <canonical_smiles>
COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1

> <full_mwt>
410.84

> <full_molformula>
C17H15ClN2O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4  2  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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M  END
> <activity_id>
18685588

> <pubmed_id>
28575722

> <molregno>
2323134

> <chembl_id>
CHEMBL4283686

> <canonical_smiles>
CCNC1=NC(C(F)(F)F)C(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)S1

> <full_mwt>
450.43

> <full_molformula>
C15H16F6N2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
  3  2  2  0
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M  END
> <activity_id>
18685589

> <pubmed_id>
28575722

> <molregno>
2323134

> <chembl_id>
CHEMBL4283686

> <canonical_smiles>
CCNC1=NC(C(F)(F)F)C(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)S1

> <full_mwt>
450.43

> <full_molformula>
C15H16F6N2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4  2  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
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 15 17  1  0
 15 18  1  0
 13 19  1  0
  7 20  1  0
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 20 22  1  0
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 22 25  1  0
 22 26  1  0
 19 27  1  0
 19 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
18685590

> <pubmed_id>
28575722

> <molregno>
2316267

> <chembl_id>
CHEMBL4276816

> <canonical_smiles>
CC(O)(c1ccc(S(=O)(=O)C2SC(N3CCCCC3)=NC2C(F)(F)F)cc1)C(F)(F)F

> <full_mwt>
490.49

> <full_molformula>
C18H20F6N2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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    6.3589   -9.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4  2  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
  7 20  1  0
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 19 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
18685591

> <pubmed_id>
28575722

> <molregno>
2316267

> <chembl_id>
CHEMBL4276816

> <canonical_smiles>
CC(O)(c1ccc(S(=O)(=O)C2SC(N3CCCCC3)=NC2C(F)(F)F)cc1)C(F)(F)F

> <full_mwt>
490.49

> <full_molformula>
C18H20F6N2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.6492   -3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9399   -4.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9383   -5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1282   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5272   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1118   -1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292   -2.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 21 24  2  0
M  END
> <activity_id>
18757922

> <pubmed_id>
30423248

> <molregno>
2327534

> <chembl_id>
CHEMBL4288086

> <canonical_smiles>
C=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(CCOC)c23)c1

> <full_mwt>
322.37

> <full_molformula>
C18H18N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   39.1179   -0.8089    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.5306   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9390   -0.8064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.2356   -5.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5262   -5.5948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   43.3559   -3.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.5313   -3.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1136   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5290   -3.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2380   -2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2396   -1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8251   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8217   -2.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4060   -3.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  4 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  2  0
 18 19  1  0
 19 23  2  0
 22 20  2  0
 20 13  1  0
 26 21  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24  2  1  0
  2 25  1  0
 25 26  1  0
 21 27  3  0
M  END
> <activity_id>
18757923

> <pubmed_id>
30423248

> <molregno>
2323844

> <chembl_id>
CHEMBL4284396

> <canonical_smiles>
COCCc1c[nH]c2ncnc(-c3ccc4c(c3)N(C#N)CC(F)(F)O4)c12

> <full_mwt>
371.35

> <full_molformula>
C18H15F2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   11.5678  -11.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8585  -12.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8570  -12.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5646  -13.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2733  -12.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2754  -12.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0503  -13.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5271  -12.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0469  -11.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687  -10.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2783  -10.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2796   -9.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2581   -9.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578   -9.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9146   -8.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714   -7.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
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  9  5  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  1
 19 20  1  0
 20 21  3  0
M  END
> <activity_id>
18757924

> <pubmed_id>
30423248

> <molregno>
2320841

> <chembl_id>
CHEMBL4281393

> <canonical_smiles>
N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]ccc34)cc21

> <full_mwt>
275.31

> <full_molformula>
C16H13N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18757925

> <pubmed_id>
30423248

> <molregno>
2319171

> <chembl_id>
CHEMBL4279720

> <canonical_smiles>
C[C@]1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21

> <full_mwt>
289.34

> <full_molformula>
C17H15N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18757926

> <pubmed_id>
30423248

> <molregno>
2334316

> <chembl_id>
CHEMBL4294868

> <canonical_smiles>
N#CN[C@H]1C[C@@H](O)c2ccc(-c3ncnc4[nH]ccc34)cc21

> <full_mwt>
291.31

> <full_molformula>
C16H13N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18757927

> <pubmed_id>
30423248

> <molregno>
2331768

> <chembl_id>
CHEMBL4292320

> <canonical_smiles>
CS(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(-c3ncnc4[nH]ccc34)ccc21

> <full_mwt>
368.42

> <full_molformula>
C17H16N6O2S

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18757928

> <pubmed_id>
30423248

> <molregno>
2325003

> <chembl_id>
CHEMBL4285555

> <canonical_smiles>
N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(C#N)c2)c2ccc(-c3ncnc4[nH]ccc34)cc21

> <full_mwt>
455.5

> <full_molformula>
C23H17N7O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18757929

> <pubmed_id>
30423248

> <molregno>
2317061

> <chembl_id>
CHEMBL4277610

> <canonical_smiles>
N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(F)c2)c2ccc(-c3ncnc4[nH]ccc34)cc21

> <full_mwt>
448.48

> <full_molformula>
C22H17FN6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   20.7220   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0127   -6.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0112   -7.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7188   -7.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4275   -6.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2011   -6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7229   -5.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4325   -4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4338   -4.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0154   -4.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7244   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5596   -2.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7485   -2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4123   -3.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6120   -3.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0688   -3.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5256   -2.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4516   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2493   -5.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4999   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9513   -3.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1488   -4.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9019   -4.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
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 11 12  1  0
 12 15  2  0
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 19 20  1  0
 20 21  3  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <activity_id>
18757931

> <pubmed_id>
30423248

> <molregno>
2327293

> <chembl_id>
CHEMBL4287845

> <canonical_smiles>
N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5ccccc5)c34)cc21

> <full_mwt>
351.41

> <full_molformula>
C22H17N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   34.5082   -5.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
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 17 18  1  0
 18 14  1  0
 18 19  1  1
 19 20  1  0
 20 21  3  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
M  END
> <activity_id>
18757932

> <pubmed_id>
30423248

> <molregno>
2331789

> <chembl_id>
CHEMBL4292341

> <canonical_smiles>
N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5cccc(CO)c5)c34)cc21

> <full_mwt>
381.44

> <full_molformula>
C23H19N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    9.1577  -11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737  -13.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5806  -15.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 28  1  0
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 26  2  1  0
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  2  1  1  0
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 17 31  1  0
  1 32  1  0
  1 33  1  0
 31 34  1  0
 31 35  1  0
 31 36  1  0
M  END
> <activity_id>
18762469

> <pubmed_id>
30130103

> <molregno>
2318354

> <chembl_id>
CHEMBL4278903

> <canonical_smiles>
CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1

> <full_mwt>
497.52

> <full_molformula>
C26H26F3N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   33.8680  -20.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  1  1  0
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  1  8  1  0
  8  9  1  0
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 12 13  2  0
 13 14  1  0
 14 15  2  0
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 16  7  1  0
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 29 23  1  0
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 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
18847509

> <pubmed_id>
31021626

> <molregno>
2453771

> <chembl_id>
CHEMBL4583340

> <canonical_smiles>
C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCOCC2

> <full_mwt>
463.51

> <full_molformula>
C21H23F2N5O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$
 
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   12.2290  -12.5983    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0
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 17 18  1  0
 18 19  2  0
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 18  9  1  0
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M  END
> <activity_id>
18847510

> <pubmed_id>
31021626

> <molregno>
2350977

> <chembl_id>
CHEMBL4443968

> <canonical_smiles>
C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCC(F)(F)CC2

> <full_mwt>
497.52

> <full_molformula>
C22H23F4N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$
 
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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  6  2  1  0
  2  7  1  0
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  9  4  1  0
  9 13  1  0
  4 10  1  0
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 18  9  1  0
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M  END
> <activity_id>
18847511

> <pubmed_id>
31021626

> <molregno>
2372543

> <chembl_id>
CHEMBL4465534

> <canonical_smiles>
C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCS(=O)(=O)CC2

> <full_mwt>
511.58

> <full_molformula>
C21H23F2N5O4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18859331

> <pubmed_id>
31610943

> <molregno>
2373959

> <chembl_id>
CHEMBL4466950

> <canonical_smiles>
CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)ccc3OC)cc2)nc2ccccc21

> <full_mwt>
444.54

> <full_molformula>
C26H28N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18859391

> <pubmed_id>
31610943

> <molregno>
2365922

> <chembl_id>
CHEMBL4458913

> <canonical_smiles>
Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)cc(=O)n2c1

> <full_mwt>
492.51

> <full_molformula>
C20H15F3N6O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 21 23  2  0
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M  END
> <activity_id>
18862522

> <pubmed_id>
29672039

> <molregno>
1236688

> <chembl_id>
CHEMBL1896117

> <canonical_smiles>
Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
346.22

> <full_molformula>
C17H13Cl2N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18862523

> <pubmed_id>
29672039

> <molregno>
2125943

> <chembl_id>
CHEMBL3916572

> <canonical_smiles>
CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
525.94

> <full_molformula>
C26H22ClF2N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

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M  END
> <activity_id>
18862524

> <pubmed_id>
29672039

> <molregno>
2372790

> <chembl_id>
CHEMBL4465781

> <canonical_smiles>
CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
542.4

> <full_molformula>
C26H22Cl2FN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18862525

> <pubmed_id>
29672039

> <molregno>
2101365

> <chembl_id>
CHEMBL3891994

> <canonical_smiles>
CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
524.41

> <full_molformula>
C26H23Cl2N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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 21 22  2  0
 22 17  1  0
 14 23  1  0
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 25 26  1  0
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 29 26  1  0
  6 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <activity_id>
18862526

> <pubmed_id>
29672039

> <molregno>
2119632

> <chembl_id>
CHEMBL3910261

> <canonical_smiles>
O=C(NC1COC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
508.37

> <full_molformula>
C25H19Cl2N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END
> <activity_id>
18862527

> <pubmed_id>
29672039

> <molregno>
2129290

> <chembl_id>
CHEMBL3919919

> <canonical_smiles>
NCCNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
495.37

> <full_molformula>
C24H20Cl2N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18862528

> <pubmed_id>
29672039

> <molregno>
2147010

> <chembl_id>
CHEMBL3937639

> <canonical_smiles>
O=C(NCCO)c1cc(NC(=O)c2cc(-c3ccccn3)c(C(F)(F)F)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
529.91

> <full_molformula>
C25H19ClF3N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18862529

> <pubmed_id>
29672039

> <molregno>
2185635

> <chembl_id>
CHEMBL3976264

> <canonical_smiles>
O=C(NCCO)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
514.34

> <full_molformula>
C24H18Cl2FN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <activity_id>
18862530

> <pubmed_id>
29672039

> <molregno>
2131147

> <chembl_id>
CHEMBL3921776

> <canonical_smiles>
O=C(NCCO)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
496.35

> <full_molformula>
C24H19Cl2N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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 29 30  2  0
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 32 27  1  0
M  END
> <activity_id>
18862531

> <pubmed_id>
29672039

> <molregno>
2145372

> <chembl_id>
CHEMBL3936001

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
453.84

> <full_molformula>
C22H14ClF2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18862533

> <pubmed_id>
29672039

> <molregno>
2165010

> <chembl_id>
CHEMBL3955639

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(OC(F)F)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
483.86

> <full_molformula>
C23H16ClF2N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18862534

> <pubmed_id>
29672039

> <molregno>
2127593

> <chembl_id>
CHEMBL3918222

> <canonical_smiles>
COc1cc(Cl)c(C(=O)Nc2cc(C(N)=O)nn2-c2ccccc2)cc1-c1ccccn1

> <full_mwt>
447.88

> <full_molformula>
C23H18ClN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 28 23  1  0
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 29 30  2  0
 29 31  1  0
M  END
> <activity_id>
18862535

> <pubmed_id>
29672039

> <molregno>
2137672

> <chembl_id>
CHEMBL3928301

> <canonical_smiles>
Cc1cc(Cl)c(C(=O)Nc2cc(C(N)=O)nn2-c2ccccc2)cc1-c1ccccn1

> <full_mwt>
431.88

> <full_molformula>
C23H18ClN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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 25  4  2  0
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 31 26  1  0
M  END
> <activity_id>
18862536

> <pubmed_id>
29672039

> <molregno>
2103116

> <chembl_id>
CHEMBL3893745

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
435.85

> <full_molformula>
C22H15ClFN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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 31 26  1  0
M  END
> <activity_id>
18862537

> <pubmed_id>
29672039

> <molregno>
2124409

> <chembl_id>
CHEMBL3915038

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
452.3

> <full_molformula>
C22H15Cl2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

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 31 26  1  0
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M  END
> <activity_id>
18862538

> <pubmed_id>
29672039

> <molregno>
2446134

> <chembl_id>
CHEMBL4575703

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <full_mwt>
467.32

> <full_molformula>
C22H16Cl2N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18862539

> <pubmed_id>
29672039

> <molregno>
2420465

> <chembl_id>
CHEMBL4550037

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3nc(N)ccc3Cl)ccc2Cl)n(-c2ccccc2)n1

> <full_mwt>
467.32

> <full_molformula>
C22H16Cl2N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18862540

> <pubmed_id>
29672039

> <molregno>
2164382

> <chembl_id>
CHEMBL3955011

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3Cl)ccc2Cl)n(-c2ccccc2)n1

> <full_mwt>
452.3

> <full_molformula>
C22H15Cl2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18862541

> <pubmed_id>
29672039

> <molregno>
2132917

> <chembl_id>
CHEMBL3923546

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1

> <full_mwt>
435.85

> <full_molformula>
C22H15ClFN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18862542

> <pubmed_id>
29672039

> <molregno>
2148954

> <chembl_id>
CHEMBL3939583

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3cccc(C(F)F)n3)ccc2Cl)n(-c2ccccc2)n1

> <full_mwt>
467.86

> <full_molformula>
C23H16ClF2N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18862543

> <pubmed_id>
29672039

> <molregno>
2152093

> <chembl_id>
CHEMBL3942722

> <canonical_smiles>
NC(=O)c1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1

> <full_mwt>
460.88

> <full_molformula>
C23H17ClN6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18862544

> <pubmed_id>
29672039

> <molregno>
2116173

> <chembl_id>
CHEMBL3906802

> <canonical_smiles>
CC(=O)Nc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1

> <full_mwt>
474.91

> <full_molformula>
C24H19ClN6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

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    8.9430   -5.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24  4  2  0
  4 25  1  0
 25 22  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
18862545

> <pubmed_id>
29672039

> <molregno>
2367728

> <chembl_id>
CHEMBL4460719

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)ccc2Cl)n(-c2ccccc2)n1

> <full_mwt>
432.87

> <full_molformula>
C22H17ClN6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 13 15  2  0
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 19  5  1  0
 19  8  1  0
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 21 22  1  0
 22 23  2  0
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 29 30  2  0
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 36 23  1  0
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 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 38  1  0
M  END
> <activity_id>
18882030

> <pubmed_id>
30389294

> <molregno>
2141043

> <chembl_id>
CHEMBL3931672

> <canonical_smiles>
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12

> <full_mwt>
614.63

> <full_molformula>
C32H24F2N4O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 44 50  0  0  0  0  0  0  0  0999 V2000
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    9.3056   -4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3104   -5.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0987   -5.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8817   -4.9874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
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 13 14  1  0
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 17 18  2  0
 18 19  1  0
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 21 22  2  0
 22 17  1  0
 11 17  1  0
 23 24  2  0
 24 25  1  0
 25 28  2  0
 27 26  2  0
 26 23  1  0
  4 23  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 32  1  0
 31 27  1  0
 31 32  1  0
 32 35  1  0
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 33 31  2  0
 34 35  2  0
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 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
  5 41  1  0
 41 42  1  0
 41  2  1  0
  2 43  1  0
 20 44  1  0
M  END
> <activity_id>
18882031

> <pubmed_id>
30389294

> <molregno>
2460493

> <chembl_id>
CHEMBL4590062

> <canonical_smiles>
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12

> <full_mwt>
611.63

> <full_molformula>
C32H23F2N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 44 50  0  0  0  0  0  0  0  0999 V2000
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   21.6143   -6.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9171   -4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6252   -4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6234   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3320   -3.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3368   -4.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5085   -3.6071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8010   -3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8005   -2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0914   -1.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3892   -3.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9342   -4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1270   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7918   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9882   -3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5189   -4.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8590   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6616   -5.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034   -5.8997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2091   -4.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5017   -4.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5004   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8604   -3.9861    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 11 17  1  0
 23 24  2  0
 24 25  1  0
 25 28  2  0
 27 26  2  0
 26 23  1  0
  4 23  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 31 27  1  0
 31 32  1  0
 32 35  1  0
 34 33  1  0
 33 31  2  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
  5 41  1  0
 41 42  1  0
 41  2  1  0
  2 43  1  0
 20 44  1  0
M  END
> <activity_id>
18882032

> <pubmed_id>
30389294

> <molregno>
2342886

> <chembl_id>
CHEMBL4435877

> <canonical_smiles>
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CN4)cc12

> <full_mwt>
613.65

> <full_molformula>
C32H25F2N5O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    2.0274   -6.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3072   -4.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
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 17 18  1  0
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 19  5  1  0
 19  8  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 27  1  0
 33 34  1  0
 34 35  2  0
 35 26  1  0
 35 36  1  0
 36 23  1  0
 36 37  2  0
 37 20  1  0
  6 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 38  1  0
M  END
> <activity_id>
18882033

> <pubmed_id>
30389294

> <molregno>
2111084

> <chembl_id>
CHEMBL3901713

> <canonical_smiles>
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ccn5c6cccc(F)c6cc5c4n3)cc12

> <full_mwt>
610.64

> <full_molformula>
C33H24F2N4O4S

> <standard_relation>
<

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 44 50  0  0  0  0  0  0  0  0999 V2000
    2.8618   -8.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -7.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -6.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -6.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -5.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3072   -4.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9046    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0
 11 13  1  0
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 13 15  2  0
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 17 18  1  0
 18 19  2  0
 19  5  1  0
 19  8  1  0
 17 20  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 26  1  0
 35 29  1  0
 27 36  1  0
 36 23  1  0
 36 37  2  0
 37 20  1  0
  6 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 38  1  0
M  END
> <activity_id>
18882034

> <pubmed_id>
30389294

> <molregno>
2157150

> <chembl_id>
CHEMBL3947779

> <canonical_smiles>
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12

> <full_mwt>
612.66

> <full_molformula>
C33H26F2N4O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 43 47  0  0  0  0  0  0  0  0999 V2000
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    2.9760   -5.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -4.4016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -6.1691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 22  2  0
 30 25  1  0
 18 31  1  0
 31 32  2  0
 32 16  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 33  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
M  END
> <activity_id>
18886499

> <pubmed_id>
31522830

> <molregno>
2174172

> <chembl_id>
CHEMBL3964801

> <canonical_smiles>
CN(CCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1

> <full_mwt>
612.04

> <full_molformula>
C28H28ClF2N9O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   19.9275  -13.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9264  -14.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6411  -14.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3576  -14.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3547  -13.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6393  -12.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6392  -12.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3543  -11.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3538  -10.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6399  -10.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9249  -10.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238  -11.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0676  -12.9143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7837  -13.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7867  -14.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4965  -12.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2110  -13.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9234  -12.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9207  -12.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1997  -11.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4903  -12.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2120  -14.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2106  -10.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1936  -10.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9073  -10.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9016   -9.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1836   -9.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4699   -9.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4791  -10.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6234  -10.8437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 17 22  1  0
 11 23  1  1
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 25 30  1  0
M  END
> <activity_id>
18904116

> <pubmed_id>
30715878

> <molregno>
1611943

> <chembl_id>
CHEMBL3103867

> <canonical_smiles>
Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1

> <full_mwt>
406.47

> <full_molformula>
C22H23FN6O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 30 33  0  0  1  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1969   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2438    0.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0000    3.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9659    5.2807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5655    3.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    6.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    5.4007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    7.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    9.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    7.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    7.8488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
M  END
> <activity_id>
18904117

> <pubmed_id>
30715878

> <molregno>
2009345

> <chembl_id>
CHEMBL3676285

> <canonical_smiles>
Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1

> <full_mwt>
430.48

> <full_molformula>
C20H20F2N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.7058  -23.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733  -23.3454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788  -22.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216  -22.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374  -22.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271  -23.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924  -22.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735  -23.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893  -23.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250  -22.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390  -22.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243  -22.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379  -24.1468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0938  -21.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1482  -18.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9745  -19.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197  -17.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368  -19.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765  -18.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289  -17.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
  8 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20 23  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 30  1  0
 19 24  1  0
 28 31  1  1
M  END
> <activity_id>
18904118

> <pubmed_id>
30715878

> <molregno>
2344949

> <chembl_id>
CHEMBL4437940

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](N)CC1

> <full_mwt>
447.52

> <full_molformula>
C20H23F2N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   15.2137   -6.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9813   -6.5764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4867   -5.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0295   -5.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2453   -5.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5351   -6.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3003   -5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6814   -6.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4972   -6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9329   -6.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5469   -5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7323   -5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2458   -7.3779    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3485   -4.5510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6018   -4.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161   -4.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8438   -5.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0726   -3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0975   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298   -2.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   -3.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2827   -3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1052   -1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7739   -2.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6562   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0277   -1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2447   -2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4844   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
  8 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20 23  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 30  1  0
 19 24  1  0
M  END
> <activity_id>
18904119

> <pubmed_id>
30715878

> <molregno>
2365090

> <chembl_id>
CHEMBL4458081

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCNCC1

> <full_mwt>
433.49

> <full_molformula>
C19H21F2N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.3670  -14.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1419  -14.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6522  -14.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1906  -13.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3989  -13.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6018   -8.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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 12  7  1  0
  3  7  1  0
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 28 30  1  0
 29 30  1  0
 19 24  1  0
 28 31  1  0
M  END
> <activity_id>
18904120

> <pubmed_id>
30715878

> <molregno>
2379975

> <chembl_id>
CHEMBL4472966

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(O)CC1

> <full_mwt>
448.5

> <full_molformula>
C20H22F2N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  6  7  2  0
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 11  6  1  0
  3  6  1  0
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 23 24  1  0
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 27 29  1  0
 28 29  1  0
 18 23  1  0
 27 30  1  1
M  END
> <activity_id>
18904121

> <pubmed_id>
30715878

> <molregno>
2356089

> <chembl_id>
CHEMBL4449080

> <canonical_smiles>
Cn1ncc(NC(=O)c2csc(-c3c(F)cccc3F)n2)c1N1CCC[C@H](N)CC1

> <full_mwt>
432.5

> <full_molformula>
C20H22F2N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   25.9731  -18.8604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0
 31  2  1  0
 32  2  1  0
 22 27  1  0
 31 33  1  1
M  END
> <activity_id>
18904124

> <pubmed_id>
30715878

> <molregno>
2357365

> <chembl_id>
CHEMBL4450356

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C(F)(F)CC1

> <full_mwt>
483.5

> <full_molformula>
C20H21F4N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  1  0  0  0  0  0999 V2000
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 31 32  1  0
 32 24  1  0
M  END
> <activity_id>
18904125

> <pubmed_id>
30715878

> <molregno>
1981461

> <chembl_id>
CHEMBL3648680

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1

> <full_mwt>
465.51

> <full_molformula>
C20H22F3N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18904126

> <pubmed_id>
30715878

> <molregno>
1981456

> <chembl_id>
CHEMBL3648675

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(N)C(F)C1

> <full_mwt>
465.51

> <full_molformula>
C20H22F3N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18904127

> <pubmed_id>
30715878

> <molregno>
1966839

> <chembl_id>
CHEMBL3623150

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1

> <full_mwt>
483.5

> <full_molformula>
C20H21F4N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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M  END
> <activity_id>
18904128

> <pubmed_id>
30715878

> <molregno>
1966851

> <chembl_id>
CHEMBL3623162

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@](C)(N)CC(F)(F)C1

> <full_mwt>
497.52

> <full_molformula>
C21H23F4N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 36  0  0  1  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18904129

> <pubmed_id>
30715878

> <molregno>
1981506

> <chembl_id>
CHEMBL3648724

> <canonical_smiles>
CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N

> <full_mwt>
477.54

> <full_molformula>
C21H25F2N7O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

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 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
 10 15  1  0
 14 16  1  0
  7 17  1  0
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 18 20  1  0
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 27 28  1  0
 26 29  1  0
 28  1  1  0
 29  2  1  0
  1 30  1  0
  2 30  1  0
 21 26  1  0
  1 31  1  1
 30 32  1  1
M  END
> <activity_id>
18904130

> <pubmed_id>
30715878

> <molregno>
2360899

> <chembl_id>
CHEMBL4453890

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](O)[C@H](N)CC1

> <full_mwt>
463.51

> <full_molformula>
C20H23F2N7O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   15.2179   -3.1641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
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 11 12  2  0
 12 13  1  0
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 14  9  1  0
  5  9  1  0
 10 15  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
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 26 27  1  0
 27 28  1  0
 26 29  1  0
 28  1  1  0
 29  2  1  0
  1 30  1  0
  2 30  1  0
 21 26  1  0
  1 31  1  0
  2 32  1  0
M  END
> <activity_id>
18904131

> <pubmed_id>
30715878

> <molregno>
2346765

> <chembl_id>
CHEMBL4439756

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)CC(F)C1

> <full_mwt>
465.51

> <full_molformula>
C20H22F3N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
  4  5  1  0
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 14  9  1  0
  5  9  1  0
 10 15  1  0
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 28  1  1  0
 29  2  1  0
  1 30  1  0
  2 30  1  0
 21 26  1  0
  1 31  1  0
 30 32  1  0
M  END
> <activity_id>
18904132

> <pubmed_id>
30715878

> <molregno>
2376973

> <chembl_id>
CHEMBL4469964

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(N)C(F)CC1

> <full_mwt>
464.52

> <full_molformula>
C21H23F3N6OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 32 36  0  0  1  0  0  0  0  0999 V2000
    2.1572   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0947    1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 13  9  2  0
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 16 18  1  0
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 23  2  1  0
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 27 29  1  0
 29 30  1  1
 30 31  1  0
 31 24  1  0
 29 32  1  0
 32 24  1  0
M  END
> <activity_id>
18904133

> <pubmed_id>
30715878

> <molregno>
2248492

> <chembl_id>
CHEMBL4109141

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@]12CC[C@@H](N)[C@@H](CC1)O2

> <full_mwt>
460.51

> <full_molformula>
C21H22F2N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
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 10 11  2  0
 11 12  1  0
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 15 10  1  0
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 23 24  1  0
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 22 29  1  6
M  END
> <activity_id>
18920024

> <pubmed_id>
31549838

> <molregno>
2428098

> <chembl_id>
CHEMBL4557670

> <canonical_smiles>
C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F

> <full_mwt>
425.44

> <full_molformula>
C18H18F3N5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$

     RDKit          2D

 88 88  0  0  1  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18940812

> <pubmed_id>
30395703

> <molregno>
1544465

> <chembl_id>
CHEMBL2370014

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <full_mwt>
1218.63

> <full_molformula>
C62H111N11O13

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
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 79 80  1  0
 79 81  1  0
  4 82  1  0
 27 83  1  6
 26 84  1  0
 84 35  1  0
M  END
> <activity_id>
18940813

> <pubmed_id>
30395703

> <molregno>
2426317

> <chembl_id>
CHEMBL4555889

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <full_mwt>
1188.61

> <full_molformula>
C61H109N11O12

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

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M  END
> <activity_id>
18940814

> <pubmed_id>
30395703

> <molregno>
2442439

> <chembl_id>
CHEMBL4572008

> <canonical_smiles>
CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O

> <full_mwt>
1132.54

> <full_molformula>
C58H105N11O11

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 81 81  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18940815

> <pubmed_id>
30395703

> <molregno>
2354032

> <chembl_id>
CHEMBL4447023

> <canonical_smiles>
CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O

> <full_mwt>
1146.57

> <full_molformula>
C59H107N11O11

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
18940816

> <pubmed_id>
30395703

> <molregno>
72873

> <chembl_id>
CHEMBL160

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <full_mwt>
1202.63

> <full_molformula>
C62H111N11O12

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

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 85 35  1  0
M  END
> <activity_id>
18940817

> <pubmed_id>
30395703

> <molregno>
2355174

> <chembl_id>
CHEMBL4448165

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C

> <full_mwt>
1202.63

> <full_molformula>
C62H111N11O12

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

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M  END
> <activity_id>
18940818

> <pubmed_id>
30395703

> <molregno>
2372779

> <chembl_id>
CHEMBL4465770

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <full_mwt>
1216.66

> <full_molformula>
C63H113N11O12

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

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M  END
> <activity_id>
18940819

> <pubmed_id>
30395703

> <molregno>
2407414

> <chembl_id>
CHEMBL4536983

> <canonical_smiles>
C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <full_mwt>
1200.62

> <full_molformula>
C62H109N11O12

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
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 54 55  1  0
 54 56  1  0
 55 57  1  6
 55 58  1  0
 57 59  1  0
 59 60  1  0
 59 63  1  0
 58 61  1  0
 58 62  2  0
 61 64  1  0
 64 65  1  0
 64 66  1  1
 65 67  2  0
 65 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  1
 70 72  1  0
 70 73  2  0
 72 74  1  0
 72 75  1  0
 74  8  1  0
  8 76  2  0
 74 77  1  1
 77 78  1  0
 78 79  1  0
 78 80  1  0
  4 81  1  0
 25 82  1  6
 24 83  1  0
 83 33  1  0
 19 82  1  0
 19 84  2  0
 22 85  1  0
M  END
> <activity_id>
18940820

> <pubmed_id>
30395703

> <molregno>
2431020

> <chembl_id>
CHEMBL4560592

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]1NC

> <full_mwt>
1202.63

> <full_molformula>
C62H111N11O12

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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   31.8365  -11.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5725  -16.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2880  -16.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0016  -16.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8304  -15.7929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.5250  -12.2277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.0830  -16.8241    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 13  2  0
 12 11  2  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 19  1  0
 18 12  1  0
 10 16  1  0
 16 17  1  0
 18 19  2  0
 18 21  1  0
 19 23  1  0
 22 20  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
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 25 26  1  0
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 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 17 37  1  0
 37 38  1  0
 38 39  1  0
 39  2  1  0
M  END
> <activity_id>
18947685

> <pubmed_id>
30408747

> <molregno>
2352594

> <chembl_id>
CHEMBL4445585

> <canonical_smiles>
Cl.Cl.Cl.Cl.c1cc(NCCCCN2CCOCC2)c2ccc3c(ccc4c(NCCN5CCOCC5)ccnc43)c2n1

> <full_mwt>
660.52

> <full_molformula>
C30H42Cl4N6O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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   23.5993   -3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5997   -4.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3162   -4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0298   -3.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0300   -4.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8132   -4.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2970   -3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8127   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8850   -3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8851   -2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3592   -3.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1215   -2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7719   -3.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7714   -2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 17 20  2  0
M  END
> <activity_id>
18952736

> <pubmed_id>
30538065

> <molregno>
2359300

> <chembl_id>
CHEMBL4452291

> <canonical_smiles>
C[C@@H](C(N)=O)[C@H](N)c1cn2cc(C(C)(C)C)ccc2n1

> <full_mwt>
274.37

> <full_molformula>
C15H22N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$

     RDKit          2D

 20 21  0  0  1  0  0  0  0  0999 V2000
    7.1324   -2.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9920   -3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4175   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4175   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8740   -4.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490   -2.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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  8  7  2  0
  9  8  1  0
  9  3  2  0
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 10 13  1  0
  1 14  1  0
 15 14  1  0
 16 15  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  6
 14 20  1  1
M  END
> <activity_id>
18952737

> <pubmed_id>
30538065

> <molregno>
2335288

> <chembl_id>
CHEMBL4297317

> <canonical_smiles>
C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1

> <full_mwt>
274.37

> <full_molformula>
C15H22N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    7.2784   -5.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -6.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4045   -6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1050   -5.6643    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152   -6.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1000   -4.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
19005999

> <pubmed_id>
32057241

> <molregno>
2455076

> <chembl_id>
CHEMBL4584645

> <canonical_smiles>
NCc1cccc(C2CCN(C(=O)c3cccc4ccc(B(O)O)cc34)CC2)c1

> <full_mwt>
388.28

> <full_molformula>
C23H25BN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   14.2334   -4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2322   -4.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9403   -5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6500   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6471   -4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5256   -3.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5242   -5.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7154   -4.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4246   -5.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
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 14 15  1  0
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 19 20  2  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 23 25  1  0
 25 26  1  0
M  END
> <activity_id>
19006000

> <pubmed_id>
32057241

> <molregno>
2366092

> <chembl_id>
CHEMBL4459083

> <canonical_smiles>
NCc1cccc(C2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)c1

> <full_mwt>
352.43

> <full_molformula>
C21H24N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   10.2429   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11  8  1  0
 12 13  1  0
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 13 14  1  0
 14 15  1  0
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 16 17  1  0
  5 12  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 25  2  0
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 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
19009013

> <pubmed_id>
32184965

> <molregno>
2380278

> <chembl_id>
CHEMBL4473269

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <full_mwt>
393.45

> <full_molformula>
C21H23N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    2.3278  -11.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  9  6  1  0
 10 11  1  0
 10 15  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 10  1  0
  4 16  1  0
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 17 18  1  0
 17 19  2  0
 18 23  2  0
 22 20  1  0
 20 21  2  0
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 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  9 28  2  0
  1 29  1  0
M  END
> <activity_id>
19009014

> <pubmed_id>
32184965

> <molregno>
2375799

> <chembl_id>
CHEMBL4468790

> <canonical_smiles>
CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O

> <full_mwt>
392.42

> <full_molformula>
C20H20N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   28.0201  -21.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0872  -20.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2975  -19.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
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 11  4  1  0
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 14 15  1  0
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 27 28  1  0
 28 29  2  0
 29 24  1  0
  4 30  1  0
M  END
> <activity_id>
19009015

> <pubmed_id>
32184965

> <molregno>
2408321

> <chembl_id>
CHEMBL4537890

> <canonical_smiles>
CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2S1(=O)=O

> <full_mwt>
428.47

> <full_molformula>
C19H20N6O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   13.7313  -28.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5237  -28.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3134  -27.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5708  -27.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5434  -28.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  5  1  0
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 11  4  1  0
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 12  9  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
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 19 20  1  0
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 25 23  1  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 12 31  2  0
  4 32  1  0
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 33  2  1  0
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M  END
> <activity_id>
19009017

> <pubmed_id>
32184965

> <molregno>
2373990

> <chembl_id>
CHEMBL4466981

> <canonical_smiles>
COC(C)(C)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O

> <full_mwt>
478.55

> <full_molformula>
C25H30N6O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   28.0486  -27.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7574  -27.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
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 11  4  1  0
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 29 30  2  0
 30 25  1  0
 12 31  2  0
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 32 33  1  0
 33  2  1  0
  2 34  1  0
M  END
> <activity_id>
19009018

> <pubmed_id>
32184965

> <molregno>
2379415

> <chembl_id>
CHEMBL4472406

> <canonical_smiles>
CC(C)(O)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O

> <full_mwt>
464.53

> <full_molformula>
C24H28N6O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  0
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 11  4  1  0
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 30 25  1  0
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M  END
> <activity_id>
19009019

> <pubmed_id>
32184965

> <molregno>
2382500

> <chembl_id>
CHEMBL4475494

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O

> <full_mwt>
482.52

> <full_molformula>
C24H27FN6O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.6352   -3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3439   -3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0855   -5.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8750   -4.2758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2976   -4.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3921   -3.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5710   -5.0251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
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 12  8  1  0
  8  9  2  0
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 10 11  2  0
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 14  7  1  0
  7  5  1  0
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 27 25  1  0
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 31 32  2  0
 32 27  1  0
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 33 34  1  0
 34  2  1  0
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M  END
> <activity_id>
19009020

> <pubmed_id>
32184965

> <molregno>
2406585

> <chembl_id>
CHEMBL4536154

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2S1(=O)=O

> <full_mwt>
518.57

> <full_molformula>
C23H27FN6O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
   27.8959   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4780   -3.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7355   -3.7599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7080   -4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.4148   -3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0
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 13 14  1  0
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 14 36  1  0
 15 16  1  0
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 19 24  2  0
 23 21  1  0
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 28 23  1  0
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 31  2  1  0
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M  END
> <activity_id>
19009021

> <pubmed_id>
32184965

> <molregno>
2416326

> <chembl_id>
CHEMBL4545898

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2C1=O

> <full_mwt>
545.57

> <full_molformula>
C26H30F3N7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
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   11.0616  -15.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
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 12  9  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 16 17  1  0
  6 13  1  0
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 19 20  1  0
 19 21  2  0
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 27 28  1  0
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 29 24  1  0
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 31 32  1  0
 32  2  1  0
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 39 36  1  0
M  END
> <activity_id>
19009022

> <pubmed_id>
32184965

> <molregno>
2426519

> <chembl_id>
CHEMBL4556091

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CCC4)CC3)cc2C1=O

> <full_mwt>
535.62

> <full_molformula>
C28H34FN7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

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   23.6366  -15.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0452  -16.3705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2967  -13.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0891  -13.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8788  -12.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
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 16 17  1  0
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 17 18  1  0
 19 20  1  0
  9 16  1  0
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 35  5  1  0
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 40  2  1  0
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 41 39  1  0
M  END
> <activity_id>
19009023

> <pubmed_id>
32184965

> <molregno>
2439322

> <chembl_id>
CHEMBL4568894

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CC(F)(F)C4)CC3)cc2C1=O

> <full_mwt>
571.6

> <full_molformula>
C28H32F3N7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
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   28.2015  -13.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
  4 12  1  0
 12  9  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 16 17  1  0
  6 13  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 25  2  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 12 30  2  0
  4 31  1  0
 31 32  1  0
 32  2  1  0
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 15 35  1  0
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 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 36  1  0
M  END
> <activity_id>
19009024

> <pubmed_id>
32184965

> <molregno>
2436859

> <chembl_id>
CHEMBL4566431

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(C4COC4)CC3)cc2C1=O

> <full_mwt>
537.6

> <full_molformula>
C27H32FN7O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
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    9.8539  -22.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3998  -21.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1438  -20.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998  -24.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532  -23.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423  -23.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141  -24.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470  -24.5673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7701  -24.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769  -25.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6850  -25.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651  -24.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
  7 15  1  0
 15 12  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 19 20  1  0
  9 16  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 28  2  0
 27 25  1  0
 25 26  2  0
 26 23  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 15 33  2  0
  7 34  1  0
 34 35  1  0
 35  5  1  0
  5 36  1  0
 35 37  1  1
 18 38  1  0
 19 38  1  0
 38 39  1  0
 39 40  1  0
 40  2  1  0
  2 41  1  0
 41 39  1  0
M  END
> <activity_id>
19009025

> <pubmed_id>
32184965

> <molregno>
2352107

> <chembl_id>
CHEMBL4445098

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(C4CC(F)(F)C4)CC3)cc2C1=O

> <full_mwt>
571.6

> <full_molformula>
C28H32F3N7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   17.8365  -21.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8353  -22.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2543  -21.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5416  -20.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2572  -22.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5462  -22.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8657  -22.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5326  -23.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196  -23.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3787  -24.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9836  -24.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6957  -24.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6857  -22.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0748  -21.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0957  -23.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9106  -21.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0879  -21.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2688  -23.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6887  -24.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3247  -22.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9097  -23.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3184  -24.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1379  -24.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5469  -23.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1400  -22.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  9  1  0
  8  7  1  0
  7  5  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  1  0
  7 14  1  1
 13 15  1  0
 13 17  1  0
 15 21  1  0
 20 16  1  0
 16 17  1  0
 13 18  1  1
 15 19  1  1
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <activity_id>
19013058

> <pubmed_id>
32292562

> <molregno>
2354194

> <chembl_id>
CHEMBL4447185

> <canonical_smiles>
O[C@@H]1c2cnccc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21

> <full_mwt>
303.37

> <full_molformula>
C19H17N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   27.9729  -27.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9718  -28.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3949  -27.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6822  -27.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3978  -28.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6869  -29.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0063  -29.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6690  -29.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8561  -29.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5193  -30.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1242  -31.1139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8363  -30.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8263  -29.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2154  -28.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.2363  -29.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0512  -28.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2285  -28.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4094  -29.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8293  -30.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4653  -29.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0503  -29.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4590  -30.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2785  -30.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6875  -29.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2806  -29.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6861  -31.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0977  -31.9943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  9  1  0
  8  7  1  0
  7  5  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  1  0
  7 14  1  1
 13 15  1  0
 13 17  1  0
 15 21  1  0
 20 16  1  0
 16 17  1  0
 13 18  1  1
 15 19  1  1
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  3  0
 23 26  1  0
M  END
> <activity_id>
19013059

> <pubmed_id>
32292562

> <molregno>
2412255

> <chembl_id>
CHEMBL4541824

> <canonical_smiles>
N#Cc1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2

> <full_mwt>
327.39

> <full_molformula>
C21H17N3O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   19.9950   -3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9939   -3.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4129   -3.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7042   -2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4157   -3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7089   -4.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0242   -4.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6911   -5.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8781   -5.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5372   -5.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1421   -6.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8542   -6.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8442   -4.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2334   -3.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2584   -5.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0732   -3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2506   -3.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4315   -5.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8473   -5.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4855   -4.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0723   -5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6141   -5.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3664   -5.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2867   -4.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  9  1  0
  8  7  1  0
  7  5  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  1  0
  7 14  1  1
 13 15  1  0
 13 17  1  0
 15 21  1  0
 20 16  1  0
 16 17  1  0
 13 18  1  1
 15 19  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
M  END
> <activity_id>
19013060

> <pubmed_id>
32292562

> <molregno>
2461220

> <chembl_id>
CHEMBL4590789

> <canonical_smiles>
O[C@@H]1c2nonc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21

> <full_mwt>
294.31

> <full_molformula>
C16H14N4O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   28.0431   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0420   -3.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4610   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7523   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4638   -3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7570   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0723   -3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7392   -4.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9262   -4.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5853   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1902   -5.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9023   -5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8923   -3.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2815   -2.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.3065   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1213   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2987   -3.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4796   -4.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8954   -5.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5336   -3.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1204   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6622   -5.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4145   -4.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3348   -3.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  9  1  0
  8  7  1  0
  7  5  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  1  0
  7 14  1  1
 13 15  1  0
 13 17  1  0
 15 21  1  0
 20 16  1  0
 16 17  1  0
 13 18  1  1
 15 19  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
M  END
> <activity_id>
19013061

> <pubmed_id>
32292562

> <molregno>
2346303

> <chembl_id>
CHEMBL4439294

> <canonical_smiles>
O[C@@H]1c2ccnn2CC[C@H]1[C@H]1c2ccccc2-c2cncn21

> <full_mwt>
292.34

> <full_molformula>
C17H16N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   10.9702  -11.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829  -12.4064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7913  -11.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522  -14.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8619  -13.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590  -12.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504  -12.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442  -13.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454  -12.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692  -12.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882  -13.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672  -13.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136  -14.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7107  -16.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607  -15.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702  -14.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773  -13.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27  2  1  0
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M  END
> <activity_id>
19032116

> <pubmed_id>
31235262

> <molregno>
2371609

> <chembl_id>
CHEMBL4464600

> <canonical_smiles>
CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(OC4CCNCC4)nc3)c2c1

> <full_mwt>
492.61

> <full_molformula>
C25H28N6O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

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M  END
> <activity_id>
19032117

> <pubmed_id>
31235262

> <molregno>
2420087

> <chembl_id>
CHEMBL4549659

> <canonical_smiles>
CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(NC4CCNCC4)nc3)c2c1

> <full_mwt>
491.62

> <full_molformula>
C25H29N7O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
19032118

> <pubmed_id>
31235262

> <molregno>
2364867

> <chembl_id>
CHEMBL4457858

> <canonical_smiles>
CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <full_mwt>
477.59

> <full_molformula>
C24H27N7O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

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M  END
> <activity_id>
19032119

> <pubmed_id>
31235262

> <molregno>
2350964

> <chembl_id>
CHEMBL4443955

> <canonical_smiles>
c1ccc(CNc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1

> <full_mwt>
384.49

> <full_molformula>
C23H24N6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

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  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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  2 16  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
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 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 24  1  0
M  END
> <activity_id>
19032120

> <pubmed_id>
31235262

> <molregno>
2342545

> <chembl_id>
CHEMBL4435536

> <canonical_smiles>
c1ccc(CCc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1

> <full_mwt>
383.5

> <full_molformula>
C24H25N5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0
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 13 24  1  0
M  END
> <activity_id>
19032121

> <pubmed_id>
31235262

> <molregno>
2404712

> <chembl_id>
CHEMBL4534281

> <canonical_smiles>
c1ccc(COc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1

> <full_mwt>
385.47

> <full_molformula>
C23H23N5O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  5  1  1  0
  1  2  2  0
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  8  9  2  0
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 13 24  1  0
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M  END
> <activity_id>
19032122

> <pubmed_id>
31235262

> <molregno>
2462230

> <chembl_id>
CHEMBL4591799

> <canonical_smiles>
CN(Cc1ccccc1)c1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <full_mwt>
398.51

> <full_molformula>
C24H26N6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 19  2  1  0
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 30 31  1  0
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M  END
> <activity_id>
19032123

> <pubmed_id>
31235262

> <molregno>
2369399

> <chembl_id>
CHEMBL4462390

> <canonical_smiles>
CC(C)(Nc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1)c1ccccc1

> <full_mwt>
412.54

> <full_molformula>
C25H28N6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   22.8029  -12.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6201  -12.7366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2115  -12.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20  4  1  0
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 26  2  1  0
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M  END
> <activity_id>
19032126

> <pubmed_id>
31235262

> <molregno>
2364490

> <chembl_id>
CHEMBL4457481

> <canonical_smiles>
CS(=O)(=O)c1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <full_mwt>
462.58

> <full_molformula>
C24H26N6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   34.5903  -11.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.9989  -11.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1282  -14.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1156  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4211  -15.2706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 20  4  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
 26  2  1  0
  2 33  1  0
 23 34  1  0
M  END
> <activity_id>
19032127

> <pubmed_id>
31235262

> <molregno>
2399078

> <chembl_id>
CHEMBL4528647

> <canonical_smiles>
CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <full_mwt>
480.57

> <full_molformula>
C24H25FN6O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

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  2  1  2  0
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 11 12  1  0
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 13  9  1  0
  6 14  1  0
 14  4  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20  2  1  0
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 17 22  1  0
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 23 24  2  0
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 28 23  1  0
M  END
> <activity_id>
19032128

> <pubmed_id>
31235262

> <molregno>
2369928

> <chembl_id>
CHEMBL4462919

> <canonical_smiles>
CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3cccnc3)c2c1

> <full_mwt>
396.45

> <full_molformula>
C20H17FN4O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

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   15.9858  -25.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
 14  4  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20  2  1  0
  2 21  1  0
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 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
19032129

> <pubmed_id>
31235262

> <molregno>
2461470

> <chembl_id>
CHEMBL4591039

> <canonical_smiles>
CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccccn3)c2c1

> <full_mwt>
396.45

> <full_molformula>
C20H17FN4O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   28.1850  -26.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
 14  4  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20  2  1  0
  2 21  1  0
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 25 26  1  0
 26 27  1  0
 27 23  2  0
 26 28  1  0
M  END
> <activity_id>
19032130

> <pubmed_id>
31235262

> <molregno>
2425870

> <chembl_id>
CHEMBL4555442

> <canonical_smiles>
Cn1cc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)cn1

> <full_mwt>
399.45

> <full_molformula>
C19H18FN5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   43.2327  -21.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   40.1164  -23.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.6311  -26.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
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 13  9  1  0
  6 14  1  0
 14  4  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
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 19 20  2  0
 20 15  1  0
 20  2  1  0
  2 21  1  0
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 13 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 26 28  1  0
M  END
> <activity_id>
19032131

> <pubmed_id>
31235262

> <molregno>
2436942

> <chembl_id>
CHEMBL4566514

> <canonical_smiles>
Cn1ccc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)n1

> <full_mwt>
399.45

> <full_molformula>
C19H18FN5O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 38 42  0  0  1  0  0  0  0  0999 V2000
   11.6764   14.4927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2582   12.9735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058   13.3238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    3.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -0.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   13.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4310   15.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.7054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -1.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    9.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -0.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    7.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    5.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    5.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   11.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    9.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   13.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   11.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   10.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955   14.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   15.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262   12.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971   15.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600   13.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286   14.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0
 38  2  1  0
 38  3  1  0
  4 14  1  0
 15  4  1  0
  5 19  1  0
 21  5  1  0
 12  6  1  0
 12  7  2  0
  8 27  1  0
 30  8  1  0
  9 33  1  0
 38  9  1  0
 15 10  1  0
 16 10  1  0
 10 18  1  0
 11 15  2  0
 17 11  1  0
 17 12  1  0
 13 22  1  0
 13 28  1  0
 29 13  1  0
 14 16  1  0
 19 14  1  0
 14 20  1  6
 18 17  2  0
 21 23  2  0
 24 21  1  0
 25 22  2  0
 22 26  1  0
 23 25  1  0
 26 24  2  0
 31 27  1  0
 27 32  1  0
 28 31  1  0
 32 29  1  0
 30 34  2  0
 35 30  1  0
 36 33  2  0
 33 37  1  0
 34 36  1  0
 37 35  2  0
M  CHG  2   6  -1  12   1
M  END
> <activity_id>
19034867

> <pubmed_id>
31353295

> <molregno>
365195

> <chembl_id>
CHEMBL218650

> <canonical_smiles>
C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1

> <full_mwt>
534.49

> <full_molformula>
C25H25F3N4O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   22.4026   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6968   -3.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4071   -3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4380   -3.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4425   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2210   -4.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2138   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6591   -2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1823   -3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6663   -4.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3652   -3.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9527   -2.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605   -4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1126   -3.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1151   -4.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8210   -4.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8158   -3.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5262   -3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5256   -4.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2306   -4.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9367   -4.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9334   -3.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2278   -3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6453   -4.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6444   -5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3522   -6.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0600   -5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0555   -4.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3472   -4.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  4  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2  3  1  1
  2  1  1  0
  1 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  CHG  2  11   1  12  -1
M  END
> <activity_id>
19034868

> <pubmed_id>
31353295

> <molregno>
2367220

> <chembl_id>
CHEMBL4460211

> <canonical_smiles>
C[C@]1(CN2CCc3nc(-c4ccccc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1

> <full_mwt>
391.43

> <full_molformula>
C21H21N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   34.0620   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3563   -3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0666   -4.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0974   -3.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1019   -4.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8805   -4.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8732   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3185   -3.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8418   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3257   -4.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0246   -3.8827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6121   -3.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6199   -4.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7720   -3.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7745   -4.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4804   -5.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4752   -3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1856   -3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1850   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8900   -5.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5962   -4.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5928   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8873   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3047   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3038   -5.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0116   -6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7194   -5.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7150   -5.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0066   -4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4285   -6.2936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  4  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2  3  1  1
  2  1  1  0
  1 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
M  CHG  2  11   1  12  -1
M  END
> <activity_id>
19034869

> <pubmed_id>
31353295

> <molregno>
2401067

> <chembl_id>
CHEMBL4530636

> <canonical_smiles>
C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1

> <full_mwt>
409.42

> <full_molformula>
C21H20FN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 44 49  0  0  0  0  0  0  0  0999 V2000
    5.0661  -10.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -9.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -9.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766  -11.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713  -11.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6288   -9.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3472  -10.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6399   -9.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0539   -7.0540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.5612   -7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6894  -11.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0821   -8.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9163   -9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4340   -9.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7858  -10.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3 17  1  0
  4  5  1  0
  5 18  1  0
  6 11  2  0
 10  7  2  0
  7  8  1  0
  8  9  2  0
  9  6  1  0
 10 11  1  0
  1 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  3 15  1  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
  9 24  1  0
 23 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 23 29  1  0
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 30 31  1  0
 30 32  2  0
 16 33  1  0
 26 34  1  0
 33 34  1  0
 27 35  1  1
 26 36  1  1
 16 37  1  6
 28 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 29  1  0
 43 44  2  0
M  END
> <activity_id>
19055783

> <pubmed_id>
31736296

> <molregno>
2413077

> <chembl_id>
CHEMBL4542646

> <canonical_smiles>
CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O

> <full_mwt>
595.14

> <full_molformula>
C33H39ClN2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$
 
     RDKit          2D

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 13 14  1  0
 14  1  1  0
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  9 23  1  0
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 43 44  2  0
 43 45  1  0
M  END
> <activity_id>
19055837

> <pubmed_id>
31736296

> <molregno>
2447810

> <chembl_id>
CHEMBL4577379

> <canonical_smiles>
CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3

> <full_mwt>
609.16

> <full_molformula>
C34H41ClN2O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$
 
     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
    6.5171   -5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25  1  1  0
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M  END
> <activity_id>
19064670

> <pubmed_id>
31082230

> <molregno>
2384287

> <chembl_id>
CHEMBL4483477

> <canonical_smiles>
Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21

> <full_mwt>
490.57

> <full_molformula>
C25H30N8O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
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 25  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  3  5  1  0
  2  6  1  0
  6  7  1  0
  6 11  1  0
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  9 10  1  0
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  9 12  1  0
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 30 31  1  0
 30 35  1  0
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 28 30  1  0
M  END
> <activity_id>
19064671

> <pubmed_id>
31082230

> <molregno>
2381642

> <chembl_id>
CHEMBL4474636

> <canonical_smiles>
O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12

> <full_mwt>
493.59

> <full_molformula>
C24H27N7O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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 23  1  1  0
  1  2  2  0
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  3  4  2  0
  4 24  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
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  9 10  1  0
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  5 12  1  0
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 13 18  2  0
 17 15  1  0
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 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 26 28  1  0
M  END
> <activity_id>
19064672

> <pubmed_id>
31082230

> <molregno>
2439295

> <chembl_id>
CHEMBL4568867

> <canonical_smiles>
O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCOCC1)c1cnn2cccnc12

> <full_mwt>
465.54

> <full_molformula>
C22H23N7O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   10.2429   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
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  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
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 11  8  1  0
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 18 19  1  0
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 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
19064673

> <pubmed_id>
31082230

> <molregno>
2380278

> <chembl_id>
CHEMBL4473269

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <full_mwt>
393.45

> <full_molformula>
C21H23N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0
  3  2  1  0
 26  4  1  0
  4  5  2  0
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 27 28  1  0
 28  2  1  0
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 29 26  1  0
 12 30  1  0
 30 31  1  0
M  END
> <activity_id>
19064674

> <pubmed_id>
31082230

> <molregno>
2374179

> <chembl_id>
CHEMBL4467170

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(CO)CC3)cc2O1

> <full_mwt>
421.5

> <full_molformula>
C23H27N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.8490   -4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26  4  1  0
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 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 24 30  1  0
M  END
> <activity_id>
19064675

> <pubmed_id>
31082230

> <molregno>
2373101

> <chembl_id>
CHEMBL4466092

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(O)cnc34)c(N3CCOCC3)cc2O1

> <full_mwt>
409.45

> <full_molformula>
C21H23N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.6963  -11.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26  4  1  0
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 28  2  1  0
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 31 33  1  0
M  END
> <activity_id>
19064676

> <pubmed_id>
31082230

> <molregno>
2381670

> <chembl_id>
CHEMBL4474664

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(OC(F)F)cnc34)c(N3CCOCC3)cc2O1

> <full_mwt>
459.45

> <full_molformula>
C22H23F2N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.5934  -12.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28  2  1  0
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M  END
> <activity_id>
19064677

> <pubmed_id>
31082230

> <molregno>
2363295

> <chembl_id>
CHEMBL4456286

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(C#N)cnc34)c(N3CCOCC3)cc2O1

> <full_mwt>
418.46

> <full_molformula>
C22H22N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 26  4  1  0
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M  END
> <activity_id>
19064678

> <pubmed_id>
31082230

> <molregno>
2391529

> <chembl_id>
CHEMBL4520118

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(C(N)=O)cnc34)c(N3CCOCC3)cc2O1

> <full_mwt>
436.47

> <full_molformula>
C22H24N6O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 26  4  1  0
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 28  2  1  0
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M  END
> <activity_id>
19064679

> <pubmed_id>
31082230

> <molregno>
2389970

> <chembl_id>
CHEMBL4518559

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(CO)cnc34)c(N3CCOCC3)cc2O1

> <full_mwt>
423.47

> <full_molformula>
C22H25N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
19064680

> <pubmed_id>
31082230

> <molregno>
2455251

> <chembl_id>
CHEMBL4584820

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CCO)CC3)cc2O1

> <full_mwt>
436.52

> <full_molformula>
C23H28N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 21  4  1  0
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 23  2  1  0
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 31 33  2  0
M  END
> <activity_id>
19064681

> <pubmed_id>
31082230

> <molregno>
2384361

> <chembl_id>
CHEMBL4483551

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc2O1

> <full_mwt>
449.52

> <full_molformula>
C23H27N7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 21  4  1  0
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 22 23  1  0
 23  2  1  0
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 32 34  1  0
M  END
> <activity_id>
19064682

> <pubmed_id>
31082230

> <molregno>
2345036

> <chembl_id>
CHEMBL4438027

> <canonical_smiles>
CNC(=O)CN1CCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CC(C)(C)O3)CC1

> <full_mwt>
463.54

> <full_molformula>
C24H29N7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 21  4  1  0
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 15 13  1  0
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 23  2  1  0
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 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
M  END
> <activity_id>
19064683

> <pubmed_id>
31082230

> <molregno>
2373526

> <chembl_id>
CHEMBL4466517

> <canonical_smiles>
C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <full_mwt>
409.45

> <full_molformula>
C21H23N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.1175  -12.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  4  1  0
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  1 30  1  0
M  END
> <activity_id>
19064684

> <pubmed_id>
31082230

> <molregno>
2346262

> <chembl_id>
CHEMBL4439253

> <canonical_smiles>
C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <full_mwt>
409.45

> <full_molformula>
C21H23N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0
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  2 32  1  0
M  END
> <activity_id>
19064685

> <pubmed_id>
31082230

> <molregno>
2446572

> <chembl_id>
CHEMBL4576141

> <canonical_smiles>
CC(C)(O)[C@]1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <full_mwt>
437.5

> <full_molformula>
C23H27N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   24.0700   -4.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6573   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8407   -3.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4306   -4.0397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8433   -4.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0430   -4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7466   -3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0374   -3.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4518   -3.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9029   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1588   -3.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2372   -1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5578   -4.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4595   -5.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1647   -6.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8732   -5.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8720   -4.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1622   -4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6134   -4.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 24  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 25  1  0
  9 11  1  0
  8 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 14 19  2  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  2  0
 25 26  1  0
 26  1  1  0
  1 27  1  0
 27 24  1  0
 12 28  1  0
 12 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  4 33  1  0
M  END
> <activity_id>
19064686

> <pubmed_id>
31082230

> <molregno>
2395317

> <chembl_id>
CHEMBL4524886

> <canonical_smiles>
CN1CCC2(CC1)Cc1cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc1O2

> <full_mwt>
448.53

> <full_molformula>
C24H28N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.5781   -3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -4.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832   -3.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -3.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -4.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099   -3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   -3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186   -3.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5300   -2.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153   -4.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526   -2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3607   -1.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -3.3556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6511   -3.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6487   -4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8 19  2  0
 20 21  3  0
 16 20  1  0
  1 22  1  0
 15 23  1  0
 11 24  1  6
 23 25  1  0
M  END
> <activity_id>
19065738

> <pubmed_id>
31199148

> <molregno>
2358417

> <chembl_id>
CHEMBL4451408

> <canonical_smiles>
COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N

> <full_mwt>
355.79

> <full_molformula>
C17H14ClN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   24.6230  -23.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2186  -22.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8096  -23.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1008  -23.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8061  -23.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8061  -22.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1008  -22.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1013  -21.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8106  -21.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8110  -20.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1027  -19.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3927  -20.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9892  -23.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3884  -24.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7212  -24.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5277  -24.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1016  -19.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8088  -18.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5149  -17.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0994  -17.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5132  -23.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5150  -22.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9282  -22.2945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6892  -21.4713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5179  -21.4679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 15  7  1  0
 14  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7  8  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 11 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  6
  6 29  1  0
 29  2  1  0
  2 30  1  0
 13 31  1  0
  9 32  1  0
M  END
> <activity_id>
19110465

> <pubmed_id>
30640465

> <molregno>
2355861

> <chembl_id>
CHEMBL4448852

> <canonical_smiles>
C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F

> <full_mwt>
443.47

> <full_molformula>
C24H24F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   32.7578   -5.6172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.3533   -4.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9444   -5.6146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.2356   -6.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9409   -5.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9409   -4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2356   -4.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2360   -3.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9454   -3.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9457   -2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2375   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5274   -2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5306   -3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5303   -5.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5329   -4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.8281   -6.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1240   -5.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5231   -6.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8560   -7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6624   -6.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2364   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.9425   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6496    0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2342    0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6480   -6.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6498   -4.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0630   -4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8240   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.6527   -3.6795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 15  7  1  0
 14  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7  8  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 11 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  6
  6 29  1  0
 29  2  1  0
  2 30  1  0
 13 31  1  0
  9 32  1  0
M  END
> <activity_id>
19110466

> <pubmed_id>
30640465

> <molregno>
2343196

> <chembl_id>
CHEMBL4436187

> <canonical_smiles>
C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F

> <full_mwt>
447.43

> <full_molformula>
C23H21F4N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   32.6588  -22.6874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.2543  -21.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8453  -22.6848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1365  -23.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8418  -22.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8418  -21.9775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1365  -21.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1370  -20.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8463  -20.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8467  -19.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1384  -19.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4284  -19.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4315  -20.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7301  -21.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0233  -21.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7290  -23.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0249  -22.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4241  -23.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7569  -24.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5634  -23.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1373  -18.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8445  -17.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5506  -16.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1352  -16.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5489  -23.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5507  -21.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9639  -21.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5536  -20.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2617  -20.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 15  7  1  0
 14  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7  8  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 11 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  6
  6 29  1  0
 29  2  1  0
  2 30  1  0
  9 31  1  0
 31 32  1  0
M  END
> <activity_id>
19110467

> <pubmed_id>
30640465

> <molregno>
2389342

> <chembl_id>
CHEMBL4517931

> <canonical_smiles>
COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F

> <full_mwt>
441.48

> <full_molformula>
C24H25F2N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.4625   -4.5667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -5.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -3.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7417   -1.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -4.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  6  1  2  0
  7  1  2  0
  8  3  2  0
  9  3  1  0
 10  1  1  0
 11  2  2  0
 12 13  2  0
 13 11  1  0
  4 12  1  0
M  END
> <activity_id>
19142575

> <pubmed_id>
31732255

> <molregno>
162773

> <chembl_id>
CHEMBL98530

> <canonical_smiles>
CS(=O)(=O)c1cccc(C(=O)O)c1

> <full_mwt>
200.22

> <full_molformula>
C8H8O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   17.3068   -4.3507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0121   -4.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7215   -3.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8557   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5653   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2809   -2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2818   -3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4369   -2.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7988   -3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4097   -2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
  9 14  2  0
 12 15  1  0
  7 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 21 20  2  0
 21 22  1  0
 22 18  1  0
 23 21  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
 20 26  1  0
 19 27  1  0
M  END
> <activity_id>
19142576

> <pubmed_id>
31732255

> <molregno>
2453827

> <chembl_id>
CHEMBL4583396

> <canonical_smiles>
Cc1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)nc1

> <full_mwt>
380.52

> <full_molformula>
C21H24N4OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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   -3.8677   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7904    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8052   -2.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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  3 13  2  0
  3 15  1  0
  4  6  1  0
  5  6  1  0
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  7  8  1  0
  9  8  1  0
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 10 11  1  0
 12 11  2  0
 11 13  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
M  END
> <activity_id>
19142577

> <pubmed_id>
31732255

> <molregno>
404037

> <chembl_id>
CHEMBL398110

> <canonical_smiles>
CCCn1cnc(C[C@H](CCCN)C(=O)O)c1

> <full_mwt>
239.32

> <full_molformula>
C12H21N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.5440  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2509  -11.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  2  0
  2 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
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 25 26  2  0
 26 21  1  0
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 27 28  2  0
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 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <activity_id>
19142578

> <pubmed_id>
31732255

> <molregno>
2393162

> <chembl_id>
CHEMBL4521751

> <canonical_smiles>
CC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1

> <full_mwt>
500.52

> <full_molformula>
C26H27F3N4O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
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  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  3  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  6
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  2 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <activity_id>
19142579

> <pubmed_id>
31732255

> <molregno>
2249356

> <chembl_id>
CHEMBL4110005

> <canonical_smiles>
C[C@H](c1nc2cnc(N3CCC[C@@H](C(=O)N4CCCC4)C3)nc2[nH]1)n1cc(Cl)cn1

> <full_mwt>
428.93

> <full_molformula>
C20H25ClN8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   28.4765  -14.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4753  -15.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1834  -15.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8930  -15.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8902  -14.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1816  -13.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1791  -13.0376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8856  -12.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5945  -13.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8832  -11.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5399  -11.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2850  -10.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4678  -10.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2177  -11.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9854   -9.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.4913  -12.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.7014  -11.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8706  -12.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6480  -12.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2540  -11.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0773  -10.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3001  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1236   -9.9302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   36.5864  -12.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4086  -11.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6311  -11.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1550  -13.8697    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   35.4534  -10.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1832  -16.3094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  6
 11 16  1  6
 15 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  1  0
 29 33  1  0
 32 34  2  0
  3 35  1  0
M  END
> <activity_id>
19142580

> <pubmed_id>
31732255

> <molregno>
2414464

> <chembl_id>
CHEMBL4544036

> <canonical_smiles>
CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3cc(Cl)ccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1

> <full_mwt>
519.36

> <full_molformula>
C24H21Cl2FN4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   21.9520   -8.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9509   -9.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6644   -9.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6626   -8.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3767   -8.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3816   -9.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1678   -9.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6488   -8.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1599   -8.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4098   -7.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2387   -8.0237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.2373   -9.6725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  1 11  1  0
  2 12  1  0
M  END
> <activity_id>
19142581

> <pubmed_id>
31732255

> <molregno>
1557348

> <chembl_id>
CHEMBL2375520

> <canonical_smiles>
Oc1noc2cc(Cl)c(Cl)cc12

> <full_mwt>
204.01

> <full_molformula>
C7H3Cl2NO2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 31 34  0  0  1  0  0  0  0  0999 V2000
    6.1467   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994   -0.4568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963    0.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    1.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
  5 28  2  0
 28  2  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
M  END
> <activity_id>
19142582

> <pubmed_id>
31732255

> <molregno>
2250482

> <chembl_id>
CHEMBL4111131

> <canonical_smiles>
Cn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)c1C(=O)O

> <full_mwt>
439.9

> <full_molformula>
C22H22ClN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    1.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5156    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8299    2.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5360    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0529    7.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3577    8.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4010    8.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1051    5.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    2.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7661    9.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7301   10.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 24  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 21 22  3  0
 20 21  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 25 28  2  0
  1 29  1  0
 14 30  1  6
  5 31  1  6
 32 33  1  0
 17 32  1  0
M  END
> <activity_id>
19142583

> <pubmed_id>
31732255

> <molregno>
1961515

> <chembl_id>
CHEMBL3612809

> <canonical_smiles>
COc1cc([C@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N

> <full_mwt>
452.51

> <full_molformula>
C24H28N4O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   36.7947  -22.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7936  -23.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5016  -24.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2113  -23.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2085  -22.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4998  -22.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4974  -21.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2039  -21.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9107  -21.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6167  -21.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6147  -20.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9008  -20.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1977  -20.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7885  -21.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0820  -21.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3731  -21.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9610  -20.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5545  -21.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0844  -22.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 15 19  2  0
M  END
> <activity_id>
19142584

> <pubmed_id>
31732255

> <molregno>
2396115

> <chembl_id>
CHEMBL4525684

> <canonical_smiles>
O=C(NC(c1ccccc1)c1ccccc1)C1CC1

> <full_mwt>
251.33

> <full_molformula>
C17H17NO

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    7.8640  -29.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -28.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8622  -27.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8638  -30.1638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514  -27.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525  -26.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7720  -27.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493  -26.6447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548  -27.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  3  0
  3  9  1  0
  1 10  1  0
 10 11  2  0
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 17 16  2  0
 18 17  1  0
 13 18  1  0
 17 19  1  0
M  END
> <activity_id>
19142585

> <pubmed_id>
31732255

> <molregno>
2434322

> <chembl_id>
CHEMBL4563894

> <canonical_smiles>
Cc1nc2cc(-c3cc(F)cc(C#N)c3)ccc2s1

> <full_mwt>
268.32

> <full_molformula>
C15H9FN2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5625   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -2.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -2.1667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -0.9667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  3  2  0
  5  2  1  0
  6  4  1  0
  7  1  1  0
  8  5  2  0
  9  6  2  0
 10  9  1  0
 11  8  1  0
 12  3  1  0
 13  7  2  0
 14 10  1  0
 15 11  1  0
 16  7  1  0
  6  5  1  0
 10 11  2  0
M  END
> <activity_id>
19142586

> <pubmed_id>
31732255

> <molregno>
216930

> <chembl_id>
CHEMBL130213

> <canonical_smiles>
O=C(O)c1nc2cc(Cl)c(Cl)cc2nc1O

> <full_mwt>
259.05

> <full_molformula>
C9H4Cl2N2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   28.7006  -27.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2970  -27.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1181  -27.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1251  -29.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1233  -27.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6090  -28.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0941  -28.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6167  -29.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8738  -30.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.9263  -31.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0027  -28.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5873  -28.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  5  2  0
  7  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 11 10  1  0
 11 12  2  0
 12  7  1  0
 13 11  1  0
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 10 15  1  0
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 17 18  1  0
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 17 22  1  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  5 27  1  0
 27  2  1  0
  2 28  1  0
M  END
> <activity_id>
19142587

> <pubmed_id>
31732255

> <molregno>
2392225

> <chembl_id>
CHEMBL4520814

> <canonical_smiles>
CC(C)(O)CS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1

> <full_mwt>
408.56

> <full_molformula>
C21H32N2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    7.8359   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5972   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9693   -2.8178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
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 15 14  1  0
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 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
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 19 22  1  0
 22 23  2  0
 22 24  1  0
 18 25  1  0
  9 26  1  1
  6 27  1  1
  2 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 31 36  1  0
M  END
> <activity_id>
19142588

> <pubmed_id>
31732255

> <molregno>
2416973

> <chembl_id>
CHEMBL4546545

> <canonical_smiles>
Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F

> <full_mwt>
493.62

> <full_molformula>
C30H36FNO4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 40 45  0  0  0  0  0  0  0  0999 V2000
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   24.5463   -4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5463   -3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8410   -3.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8414   -2.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5508   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5511   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  4  5  1  0
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  1  6  1  0
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  1 16  1  0
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 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 40  1  0
M  END
> <activity_id>
19142589

> <pubmed_id>
31732255

> <molregno>
2381947

> <chembl_id>
CHEMBL4474941

> <canonical_smiles>
O=C(O)[C@@H]1CCN(C(=O)n2cnc(-c3ccc(-c4cnc(N5CCOCC5)nc4)cc3)n2)[C@@H](c2ccccc2)C1

> <full_mwt>
539.6

> <full_molformula>
C29H29N7O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
  3  7  1  1
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 20 21  1  0
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 23 24  1  0
 19 23  1  0
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 12 25  1  6
  4 10  1  1
 26 27  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 29 33  1  0
 28 30  1  0
 27 28  1  0
  1 26  1  0
 15 34  1  0
M  END
> <activity_id>
19142590

> <pubmed_id>
31732255

> <molregno>
1424582

> <chembl_id>
CHEMBL2158050

> <canonical_smiles>
COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1

> <full_mwt>
504.65

> <full_molformula>
C25H29FN2O4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  1 15  2  0
  3  7  1  0
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 22  5  1  0
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  7  8  1  0
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  1  2  1  0
 18 19  2  0
  8  9  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
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 25 26  1  0
  4  5  1  0
 11 12  1  0
 22  1  1  0
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M  END
> <activity_id>
19142591

> <pubmed_id>
31732255

> <molregno>
690605

> <chembl_id>
CHEMBL1224151

> <canonical_smiles>
COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1

> <full_mwt>
419.5

> <full_molformula>
C25H26FN3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    0.3167    5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 17  9  1  0
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 12 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <activity_id>
19142592

> <pubmed_id>
31732255

> <molregno>
2159531

> <chembl_id>
CHEMBL3950160

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)n[nH]c3cc2Cl)cc1

> <full_mwt>
302.72

> <full_molformula>
C15H11ClN2O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
19142593

> <pubmed_id>
31732255

> <molregno>
2362808

> <chembl_id>
CHEMBL4455799

> <canonical_smiles>
O=C(NC1CC1)c1nc2cccnn2c1-c1ccc2ncnn2c1

> <full_mwt>
319.33

> <full_molformula>
C16H13N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

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    4.0956  -21.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578  -20.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541  -20.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405  -20.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244  -20.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280  -21.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478  -21.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5 13  1  6
 13 14  1  0
 13 15  2  0
  1 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 40  1  0
M  END
> <activity_id>
19142594

> <pubmed_id>
31732255

> <molregno>
2413803

> <chembl_id>
CHEMBL4543373

> <canonical_smiles>
O=C(O)[C@@H]1CCCN(C(=O)n2cnc(-c3ccc(-c4cnc(N5CCOCC5)nc4)cc3)n2)[C@H]1c1ccccc1

> <full_mwt>
539.6

> <full_molformula>
C29H29N7O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   21.4115  -17.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1255  -18.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1244  -17.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6441  -18.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8228  -18.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4133  -19.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8312  -20.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4237  -21.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6066  -21.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1928  -20.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5920  -19.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3715  -20.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2042  -21.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3829  -21.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9765  -22.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552  -22.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4070  -18.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1319  -19.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9140  -19.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9043  -18.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6814  -18.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1690  -18.9474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6905  -19.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9524  -20.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7570  -20.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0149  -21.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4655  -21.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7268  -22.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5322  -22.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0757  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8156  -21.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2997  -19.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  2  4  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  1  0
  6 11  1  0
 10 12  1  6
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  1
  5 19  2  0
  4 20  1  0
 20 21  1  0
 22 21  2  0
 22  2  1  0
 23 22  1  0
 24 23  1  0
 25 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 27 34  2  0
M  END
> <activity_id>
19142595

> <pubmed_id>
31732255

> <molregno>
2434101

> <chembl_id>
CHEMBL4563673

> <canonical_smiles>
COCCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)C[C@H]1C

> <full_mwt>
469.59

> <full_molformula>
C24H35N7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.3829    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9620    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9591    2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8152    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0950    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0993    1.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277    0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922   -0.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721    3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5285    3.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2441    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
  1  4  1  0
 16 17  2  0
 17 12  1  0
  8  9  1  0
 18  6  1  1
 18 19  1  0
  9 10  2  0
 10  5  1  0
  1  2  1  0
 18 22  1  0
 19  1  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
  8 11  1  0
 22 23  1  6
  5  6  2  0
 21 24  1  1
 11 12  1  0
 20 25  1  6
  2  3  1  0
  9 26  1  0
 12 13  2  0
 15 27  1  0
  6  7  1  0
 27 28  1  0
M  END
> <activity_id>
19142596

> <pubmed_id>
31732255

> <molregno>
616071

> <chembl_id>
CHEMBL1090058

> <canonical_smiles>
COc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1

> <full_mwt>
386.44

> <full_molformula>
C22H26O6

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.4879   -4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    4.0797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    3.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    4.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
M  END
> <activity_id>
19142597

> <pubmed_id>
31732255

> <molregno>
2168045

> <chembl_id>
CHEMBL3958674

> <canonical_smiles>
COc1ccc(-c2cc3c(S(=O)(=O)O)c[nH]c3cc2Cl)cc1

> <full_mwt>
337.78

> <full_molformula>
C15H12ClNO4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   17.5246  -28.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5235  -29.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2315  -29.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9412  -29.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9383  -28.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2297  -28.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6445  -28.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3537  -28.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3542  -29.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7680  -29.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7669  -28.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0572  -28.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4732  -29.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1773  -29.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1751  -28.4175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6414  -27.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4055  -27.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4038  -28.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1120  -28.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
  7 21  2  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
M  END
> <activity_id>
19142598

> <pubmed_id>
31732255

> <molregno>
2349723

> <chembl_id>
CHEMBL4442714

> <canonical_smiles>
O=C(c1cccc(N2CCNCC2)n1)N1CCC(c2ccccc2F)CC1

> <full_mwt>
368.46

> <full_molformula>
C21H25FN4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.1099   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9371    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9390   -5.7081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 15 17  2  0
  1  3  1  0
 13 18  1  0
  8  4  1  0
 18 19  1  0
  4  5  1  0
  9 10  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
 11  1  1  0
 22 23  2  0
  1  8  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
 18 20  1  1
 11 12  1  0
 19 26  1  0
  6  9  1  0
 26 27  1  0
 12 13  1  0
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 29 16  1  0
 30 29  1  0
 16 30  1  0
 12 14  2  0
  6  7  1  0
 16 31  1  0
  7 15  1  0
 31 32  1  0
  8  9  2  0
 31 33  1  0
 15 16  1  0
 31 34  1  0
M  END
> <activity_id>
19142599

> <pubmed_id>
31732255

> <molregno>
1358042

> <chembl_id>
CHEMBL2064632

> <canonical_smiles>
CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3(C(F)(F)F)CC3)n[nH]c2C1(C)C)c1ccccc1

> <full_mwt>
479.5

> <full_molformula>
C23H28F3N5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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  1  2  2  0
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  6  4  2  0
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M  END
> <activity_id>
19142600

> <pubmed_id>
31732255

> <molregno>
2228807

> <chembl_id>
CHEMBL4088896

> <canonical_smiles>
C[C@H](CN1CCOCC1)n1/c(=N\C(N)=O)[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21

> <full_mwt>
527.6

> <full_molformula>
C30H30FN5O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  8  9  2  0
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 11  6  1  0
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M  END
> <activity_id>
19142601

> <pubmed_id>
31732255

> <molregno>
1561238

> <chembl_id>
CHEMBL2381825

> <canonical_smiles>
CCCC(Oc1ccc(-n2cc3ccccc3n2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1

> <full_mwt>
457.53

> <full_molformula>
C27H27N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  5  4  1  0
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  1  6  1  0
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 10  9  1  0
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 15 20  1  0
 20 21  3  0
  2 22  1  0
M  END
> <activity_id>
19142602

> <pubmed_id>
31732255

> <molregno>
2357348

> <chembl_id>
CHEMBL4450339

> <canonical_smiles>
C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(C#N)ccc2F)CO1

> <full_mwt>
305.38

> <full_molformula>
C15H16FN3OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

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   11.2990  -16.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4594  -17.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2409  -17.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8623  -17.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023  -16.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4050  -18.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3748  -14.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
  9 13  1  0
 13 14  3  0
  4 15  1  6
 15 16  1  0
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  2 20  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 30 33  1  0
 26 34  2  0
M  END
> <activity_id>
19142603

> <pubmed_id>
31732255

> <molregno>
2370559

> <chembl_id>
CHEMBL4463550

> <canonical_smiles>
N#Cc1ccc(N2N=C(N3CCC(C(=O)N4CCC(O)CC4)CC3)C[C@H]2C2CCCC2)cc1Cl

> <full_mwt>
484.04

> <full_molformula>
C26H34ClN5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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    4.1149    3.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  6
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 18 19  1  0
 19 22  1  0
 21 20  1  0
 20 18  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  7 27  1  0
  7 29  1  0
 32 27  1  0
 31 28  1  0
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 31 32  1  0
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 31 33  1  0
 34 35  1  0
 34 36  2  0
 33 34  1  0
  1  2  2  0
 37 38  3  0
  6 37  1  0
M  END
> <activity_id>
19142604

> <pubmed_id>
31732255

> <molregno>
1150434

> <chembl_id>
CHEMBL1783764

> <canonical_smiles>
CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(C2CC3CC2C2C(C(=O)O)C32)ccc1C#N

> <full_mwt>
514.67

> <full_molformula>
C32H38N2O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
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 21 22  1  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 17 27  1  0
 27 28  2  0
 28 14  1  0
M  END
> <activity_id>
19142605

> <pubmed_id>
31732255

> <molregno>
2171462

> <chembl_id>
CHEMBL3962091

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(CC(=O)N4CCOCC4)cc3)cc12

> <full_mwt>
398.85

> <full_molformula>
C21H19ClN2O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   -2.5760    6.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    5.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  1
  9 12  1  6
 12 13  1  0
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 18 24  1  0
  4 25  1  0
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 27 28  1  0
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 27 30  1  0
M  END
> <activity_id>
19142606

> <pubmed_id>
31732255

> <molregno>
1841165

> <chembl_id>
CHEMBL3421729

> <canonical_smiles>
C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl

> <full_mwt>
450.41

> <full_molformula>
C24H29Cl2NO3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   25.5155  -10.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 14 13  1  1
 14 15  1  0
  3  4  2  0
  7  8  3  0
  2  7  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  1  9  1  0
 18 19  2  0
  4  5  1  0
 15 20  1  0
  9 10  1  0
 15 21  1  0
  2  3  1  0
 17 22  1  0
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 22 23  1  0
  5  6  2  0
 23 24  1  0
  9 12  1  0
 24 25  3  0
M  END
> <activity_id>
19142607

> <pubmed_id>
31732255

> <molregno>
1278201

> <chembl_id>
CHEMBL1946811

> <canonical_smiles>
CC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1

> <full_mwt>
351.33

> <full_molformula>
C17H16F3N3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3  5  2  0
 19  4  2  0
  4  1  1  0
 19  5  1  0
  5  6  1  0
  6  7  1  0
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  2  9  1  0
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M  END
> <activity_id>
19142608

> <pubmed_id>
31732255

> <molregno>
2464442

> <chembl_id>
CHEMBL4594011

> <canonical_smiles>
COc1cc2c(cc1Cc1ccccc1)C[C@H](N)C(=O)N2OC(=O)N(C)C

> <full_mwt>
369.42

> <full_molformula>
C20H23N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

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  2  1  2  0
  3  2  2  0
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  6  5  1  0
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 14  9  1  0
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 30  7  1  0
 31 30  2  0
  4 31  1  0
  2 32  1  0
M  END
> <activity_id>
19142609

> <pubmed_id>
31732255

> <molregno>
2400303

> <chembl_id>
CHEMBL4529872

> <canonical_smiles>
Cc1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3c(c2)OC(C)(C)C3)nc1

> <full_mwt>
452.53

> <full_molformula>
C24H24N2O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
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M  END
> <activity_id>
19142610

> <pubmed_id>
31732255

> <molregno>
2386799

> <chembl_id>
CHEMBL4515388

> <canonical_smiles>
Cn1nc(C(=O)NCCN2CCOCC2)cc1-c1cc2ccccc2[nH]1

> <full_mwt>
353.43

> <full_molformula>
C19H23N5O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 28 30  1  0
 28 31  2  0
M  END
> <activity_id>
19142611

> <pubmed_id>
31732255

> <molregno>
1429066

> <chembl_id>
CHEMBL2165627

> <canonical_smiles>
O=C(O)C(=O)Nc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1

> <full_mwt>
439.39

> <full_molformula>
C19H20F3N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

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    1.2331  -16.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234  -15.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
  3 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 30 35  2  0
M  END
> <activity_id>
19142612

> <pubmed_id>
31732255

> <molregno>
2344730

> <chembl_id>
CHEMBL4437721

> <canonical_smiles>
NC(=O)c1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N

> <full_mwt>
495.97

> <full_molformula>
C25H26ClN5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 35 39  0  0  1  0  0  0  0  0999 V2000
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    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5904    7.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579    6.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 11 24  1  0
 24 25  1  1
 24 26  1  0
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 27 28  1  0
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 29 24  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <activity_id>
19142613

> <pubmed_id>
31732255

> <molregno>
2165646

> <chembl_id>
CHEMBL3956275

> <canonical_smiles>
C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)C(C)(C)N)C1)CC2

> <full_mwt>
481.61

> <full_molformula>
C24H35N9O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   34.4172  -15.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0086  -15.2535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.5996  -15.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2948  -14.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5876  -15.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8751  -14.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8754  -14.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1620  -13.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4517  -14.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4545  -14.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3178  -13.6316    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   34.7184  -14.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4323  -15.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1421  -14.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4365  -16.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
  9 14  2  0
 13 15  1  0
 12 16  1  0
 17  7  1  0
 18 17  2  0
  4 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  2 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <activity_id>
19142614

> <pubmed_id>
31732255

> <molregno>
2416207

> <chembl_id>
CHEMBL4545779

> <canonical_smiles>
CC(=O)NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(C(F)(F)F)c1

> <full_mwt>
411.76

> <full_molformula>
C15H10ClF4NO4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.2108   -4.3501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0319   -4.3476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048   -5.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9214   -6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9185   -5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1778  -10.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9252   -9.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786  -10.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5164  -11.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109  -11.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2263  -11.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  6 10  1  0
  8  2  1  0
  2 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <activity_id>
19142615

> <pubmed_id>
31732255

> <molregno>
2237763

> <chembl_id>
CHEMBL4097852

> <canonical_smiles>
Cc1c(C(=O)O)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1

> <full_mwt>
353.33

> <full_molformula>
C15H10F3N3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   17.7336  -25.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7294  -24.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0195  -23.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5260  -23.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4782  -27.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8326  -27.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  2  0
  5  6  1  0
  1  6  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  3 13  2  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 18  1  0
 16 19  1  0
 19 20  2  0
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 21 22  2  0
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 23 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <activity_id>
19142616

> <pubmed_id>
31732255

> <molregno>
2376545

> <chembl_id>
CHEMBL4469536

> <canonical_smiles>
CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]nc(C(N)=O)c4c3)CC1)C2

> <full_mwt>
434.5

> <full_molformula>
C23H26N6O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   30.7275  -25.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7264  -26.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4344  -26.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1420  -26.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1413  -25.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4326  -25.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8450  -25.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5541  -25.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5588  -26.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8406  -24.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8740  -22.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0177  -27.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0197  -25.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0195  -24.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  4  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  7 11  1  0
 11 12  1  0
 13 12  1  1
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  2 22  1  0
 22 23  1  0
 22 24  2  0
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 25 26  1  0
M  END
> <activity_id>
19142617

> <pubmed_id>
31732255

> <molregno>
2364375

> <chembl_id>
CHEMBL4457366

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@]34C)nccc2cc1C(N)=O

> <full_mwt>
341.37

> <full_molformula>
C18H19N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0
 24 20  1  0
M  END
> <activity_id>
19142618

> <pubmed_id>
31732255

> <molregno>
1514958

> <chembl_id>
CHEMBL2315877

> <canonical_smiles>
O=C(NC1CCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1

> <full_mwt>
347.85

> <full_molformula>
C18H22ClN3O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0
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 30 29  1  0
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M  END
> <activity_id>
19142619

> <pubmed_id>
31732255

> <molregno>
2364322

> <chembl_id>
CHEMBL4457313

> <canonical_smiles>
CC1(OC(=O)N2CCC(n3ncc(COc4ccc(C(N)=O)cc4F)c3C#N)CC2)CC1

> <full_mwt>
441.46

> <full_molformula>
C22H24FN5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
19142620

> <pubmed_id>
31732255

> <molregno>
2461237

> <chembl_id>
CHEMBL4590806

> <canonical_smiles>
CN(C)C(=O)c1cc(CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1

> <full_mwt>
470.45

> <full_molformula>
C25H21F3N2O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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 25 26  1  0
 23 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 31  1  0
M  END
> <activity_id>
19142621

> <pubmed_id>
31732255

> <molregno>
2085510

> <chembl_id>
CHEMBL3805563

> <canonical_smiles>
Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3F)cc12

> <full_mwt>
534.95

> <full_molformula>
C22H13ClF2N4O4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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    3.0740    7.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  2  0
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 24 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
M  END
> <activity_id>
19142622

> <pubmed_id>
31732255

> <molregno>
2028819

> <chembl_id>
CHEMBL3695564

> <canonical_smiles>
Cc1nc([C@@H]2CCOC2)c2c(N3CCc4c(c(C5CC5)nn4C)C3)ncnn12

> <full_mwt>
379.47

> <full_molformula>
C20H25N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
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   22.6765  -13.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9653  -13.8110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0
  4 10  1  0
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 11 12  1  0
 12 13  1  0
  2 14  2  0
M  END
> <activity_id>
19142623

> <pubmed_id>
31732255

> <molregno>
2393174

> <chembl_id>
CHEMBL4521763

> <canonical_smiles>
O=c1[nH]c(=S)n(CCO)c2cc[nH]c12

> <full_mwt>
211.25

> <full_molformula>
C8H9N3O2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   28.7609  -13.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1746  -13.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5929  -14.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
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 17 28  1  0
 28 29  2  0
 28 30  1  0
 11 31  1  1
  8 32  2  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <activity_id>
19142624

> <pubmed_id>
31732255

> <molregno>
2407878

> <chembl_id>
CHEMBL4537447

> <canonical_smiles>
Cn1cnc(-c2ccc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1

> <full_mwt>
520.48

> <full_molformula>
C25H24F4N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  1  6  2  0
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  2  3  2  0
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  4  5  2  0
  5  6  1  0
  6  7  1  0
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  8  9  2  0
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M  END
> <activity_id>
19142625

> <pubmed_id>
31732255

> <molregno>
14366

> <chembl_id>
CHEMBL428690

> <canonical_smiles>
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1

> <full_mwt>
401.85

> <full_molformula>
C21H20ClNO5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 36 40  0  0  1  0  0  0  0  0999 V2000
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 33 27  1  0
 33 34  1  0
 13 35  1  0
 35 36  2  0
 36 10  1  0
M  END
> <activity_id>
19142626

> <pubmed_id>
31732255

> <molregno>
6514

> <chembl_id>
CHEMBL75

> <canonical_smiles>
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1

> <full_mwt>
531.44

> <full_molformula>
C26H28Cl2N4O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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  2  1  2  0
  3  6  1  0
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  6  5  2  0
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  9 19  1  0
 10  3  1  0
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  9 18  1  0
 10 13  2  0
 22 23  2  0
M  END
> <activity_id>
19142627

> <pubmed_id>
31732255

> <molregno>
97

> <chembl_id>
CHEMBL2

> <canonical_smiles>
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC

> <full_mwt>
383.41

> <full_molformula>
C19H21N5O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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M  END
> <activity_id>
19142628

> <pubmed_id>
31732255

> <molregno>
88100

> <chembl_id>
CHEMBL163

> <canonical_smiles>
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1

> <full_mwt>
720.96

> <full_molformula>
C37H48N6O5S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
19142629

> <pubmed_id>
31732255

> <molregno>
62259

> <chembl_id>
CHEMBL841

> <canonical_smiles>
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1

> <full_mwt>
477.05

> <full_molformula>
C29H33ClN2O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$

     RDKit          2D

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    7.2842  -31.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024  -32.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0925  -32.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626  -32.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630  -31.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420  -29.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295  -28.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3874  -32.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8156  -33.0060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840  -31.5774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121  -32.2974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201  -30.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910  -32.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  3 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 21 24  1  0
  1 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 20 36  1  0
M  END
> <activity_id>
19142630

> <pubmed_id>
31732255

> <molregno>
1561261

> <chembl_id>
CHEMBL2381848

> <canonical_smiles>
CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1

> <full_mwt>
503.52

> <full_molformula>
C26H28F3N3O4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LE-MDCK2

$$$$
 
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   36.3318  -13.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3318  -14.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0382  -14.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0382  -15.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3362  -15.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6279  -15.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9238  -15.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.2114  -14.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9173  -14.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6279  -14.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5034  -15.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5426  -15.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2893  -14.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7054  -15.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4140  -15.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9587  -15.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 11  2  1  0
  6 11  1  0
 12  8  1  0
 13 12  1  0
 14 13  1  0
 14 15  2  0
 16 14  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  2  0
 32 33  1  0
 33 25  2  0
 34 21  2  0
 17 34  1  0
M  END
> <activity_id>
19147722

> <pubmed_id>
31693351

> <molregno>
2345757

> <chembl_id>
CHEMBL4438748

> <canonical_smiles>
CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1

> <full_mwt>
457.49

> <full_molformula>
C26H23N3O5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   25.0426  -10.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0415  -11.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7495  -11.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7477  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4563  -10.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4552  -11.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1614  -11.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8733  -11.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8744  -10.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5813  -10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.4187   -9.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7033   -9.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 12 31  1  0
 30 13  1  0
 13 14  2  0
 14 11  1  0
  9 11  1  1
 15 16  2  0
 16 24  1  0
 23 17  1  0
 17 18  2  0
 18 15  1  0
  8 15  1  0
 19 20  1  0
 19 21  2  0
 10 19  1  6
  7 22  2  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
19173656

> <pubmed_id>
30655953

> <molregno>
2375046

> <chembl_id>
CHEMBL4468037

> <canonical_smiles>
CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl

> <full_mwt>
491.97

> <full_molformula>
C28H26ClNO5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   14.9639   -3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6708   -4.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3776   -3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3765   -4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0827   -4.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7946   -4.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7957   -3.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6670   -2.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 12 29  1  0
 28 13  1  0
 13 14  2  0
 14 11  1  0
  9 11  1  1
 15 16  2  0
 16 22  1  0
 21 17  1  0
 17 18  2  0
 18 15  1  0
  8 15  1  0
 10 19  1  6
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 28 29  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  2 34  1  0
 19 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <activity_id>
19173668

> <pubmed_id>
30655953

> <molregno>
2427801

> <chembl_id>
CHEMBL4557373

> <canonical_smiles>
CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3[C@H](CC(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl

> <full_mwt>
523.99

> <full_molformula>
C29H27ClFNO5

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   12.2532   -4.4603    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0
M  END
> <activity_id>
19196365

> <pubmed_id>
31311734

> <molregno>
2354349

> <chembl_id>
CHEMBL4447340

> <canonical_smiles>
CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21

> <full_mwt>
461.53

> <full_molformula>
C28H28FNO4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0
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  6  7  1  0
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 32 27  1  0
  9 27  1  0
  3 33  1  0
 29 34  1  0
M  END
> <activity_id>
19196366

> <pubmed_id>
31311734

> <molregno>
2362962

> <chembl_id>
CHEMBL4455953

> <canonical_smiles>
CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c(O)cccc21

> <full_mwt>
461.53

> <full_molformula>
C28H28FNO4

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0
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 14  2  1  0
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M  END
> <activity_id>
19242636

> <pubmed_id>
31444087

> <molregno>
2425571

> <chembl_id>
CHEMBL4555143

> <canonical_smiles>
CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1

> <full_mwt>
433.54

> <full_molformula>
C22H23N7OS

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   19.2019   -3.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 33 29  1  0
M  END
> <activity_id>
19242637

> <pubmed_id>
31444087

> <molregno>
2354694

> <chembl_id>
CHEMBL4447685

> <canonical_smiles>
CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)n(-c2ccccc2)n1

> <full_mwt>
445.48

> <full_molformula>
C23H23N7O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   40.3310  -11.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.1895  -11.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
  7 21  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
  1 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 10 29  1  0
 12 28  1  0
 12 30  1  1
 10 31  1  6
M  END
> <activity_id>
19292279

> <pubmed_id>
30113844

> <molregno>
2405707

> <chembl_id>
CHEMBL4535276

> <canonical_smiles>
O=C(C1CC1)N1[C@@H]2CC[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2

> <full_mwt>
401.45

> <full_molformula>
C19H24FN7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.8752  -21.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003  -21.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655  -23.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642  -24.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792  -24.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956  -24.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928  -23.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773  -23.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108  -24.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748  -22.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8507  -23.0933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202  -23.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246  -24.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058  -24.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1986  -23.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5093  -23.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003  -20.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418  -20.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 23  1  0
 19 18  1  0
 20 19  1  0
 18 20  1  0
  1 14  1  0
  2 12  1  0
  3 21  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 25 27  1  0
 12 28  1  6
 14 29  1  1
M  END
> <activity_id>
19292280

> <pubmed_id>
30113844

> <molregno>
2451416

> <chembl_id>
CHEMBL4580985

> <canonical_smiles>
Cn1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1

> <full_mwt>
371.42

> <full_molformula>
C18H22FN7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   10.8922  -21.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7173  -21.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5824  -23.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813  -24.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2961  -24.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0126  -24.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0098  -23.4851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2944  -23.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7278  -24.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2918  -22.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0053  -21.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0049  -21.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2909  -20.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758  -21.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747  -21.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2916  -19.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0064  -19.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774  -19.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4416  -24.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1534  -24.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8668  -24.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8659  -23.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1458  -23.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353  -23.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5792  -23.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2949  -23.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5768  -22.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0082  -23.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7239  -23.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650  -18.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7519  -19.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678  -23.0763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5818  -24.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173  -20.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8588  -20.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 30 18  1  0
 31 30  1  0
 18 31  1  0
 14  1  1  0
 12  2  1  0
  3 32  1  0
 21 33  1  0
 12 34  1  6
 14 35  1  1
M  END
> <activity_id>
19292281

> <pubmed_id>
30113844

> <molregno>
2352901

> <chembl_id>
CHEMBL4445892

> <canonical_smiles>
CCNC(=O)c1ncc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1C

> <full_mwt>
453.52

> <full_molformula>
C23H28FN7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   20.8545  -21.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6795  -21.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5447  -23.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5436  -24.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2583  -24.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9748  -24.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9720  -23.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2566  -22.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6900  -24.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2541  -22.1084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9676  -21.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9671  -20.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2532  -20.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5382  -20.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370  -21.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2539  -19.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9687  -19.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5397  -19.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4038  -24.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1155  -24.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8289  -24.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8281  -23.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1079  -22.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3975  -23.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5413  -22.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2570  -23.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5389  -22.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9703  -22.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6860  -23.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1273  -18.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7142  -19.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8301  -22.9338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6795  -20.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -20.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 30 18  1  0
 31 30  1  0
 18 31  1  0
  1 14  1  0
  2 12  1  0
  3 32  1  0
 12 33  1  6
 14 34  1  1
M  END
> <activity_id>
19292282

> <pubmed_id>
30113844

> <molregno>
2355805

> <chembl_id>
CHEMBL4448796

> <canonical_smiles>
CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)nc1

> <full_mwt>
439.5

> <full_molformula>
C22H26FN7O2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   40.3376  -21.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1627  -21.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0277  -24.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0266  -24.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7416  -25.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4583  -24.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4553  -24.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7398  -23.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1734  -25.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7374  -22.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4510  -22.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4505  -21.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7364  -21.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0212  -21.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0200  -22.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7371  -20.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4521  -20.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0228  -20.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.8830  -24.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8875  -24.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6688  -25.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1471  -24.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.6616  -23.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.9724  -24.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3078  -20.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5936  -20.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8794  -19.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1630  -21.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.3041  -21.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 20  1  0
  1 14  1  0
  2 12  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 22 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  3  0
 12 28  1  6
 14 29  1  1
M  END
> <activity_id>
19292283

> <pubmed_id>
30113844

> <molregno>
2392201

> <chembl_id>
CHEMBL4520790

> <canonical_smiles>
Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC#N)n2)cn1

> <full_mwt>
367.42

> <full_molformula>
C17H21N9O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   19.4632   -1.2959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8798   -2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2922   -1.2934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4691   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2942   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0085   -3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6091   -4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2992   -6.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2981   -7.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0129   -8.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7294   -7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7266   -6.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0112   -6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4445   -8.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0087   -5.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7221   -5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7217   -4.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0078   -3.9690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2927   -4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2916   -5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7233   -2.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1539   -6.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1584   -7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9395   -7.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4180   -7.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9323   -6.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2429   -7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5757   -3.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4362   -3.9707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  2  5  1  0
  4  2  1  0
  5  6  1  6
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 16 21  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19  6  1  0
  6 22  2  0
 15 24  1  0
  7 20  1  0
 18  8  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 26 28  1  0
 20 29  1  1
 18 30  1  6
M  END
> <activity_id>
19292284

> <pubmed_id>
30113844

> <molregno>
2365444

> <chembl_id>
CHEMBL4458435

> <canonical_smiles>
Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1

> <full_mwt>
389.41

> <full_molformula>
C18H21F2N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$
 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   23.1868  -12.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7782  -12.0887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3692  -12.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9372  -12.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9361  -12.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6483  -13.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3620  -12.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3592  -12.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6465  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6440  -10.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0695  -11.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4890  -11.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2008  -12.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9106  -11.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9080  -10.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897  -10.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4828  -10.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1837   -9.6303    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.2019  -12.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6481  -14.1549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
 11  2  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 13 19  1  0
  6 20  1  0
M  END
> <activity_id>
19315960

> <pubmed_id>
31724864

> <molregno>
2377239

> <chembl_id>
CHEMBL4470230

> <canonical_smiles>
O=S(=O)(Nc1cc(Cl)ccc1O)c1cc(Br)ccc1O

> <full_mwt>
378.63

> <full_molformula>
C12H9BrClNO4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   33.0220  -20.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6134  -20.1037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.2044  -20.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7724  -20.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7713  -20.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4834  -21.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1972  -20.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1944  -20.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4816  -19.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4792  -18.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9047  -19.7012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3242  -19.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0360  -20.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7458  -19.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7432  -18.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0248  -18.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3180  -18.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0189  -17.6454    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   34.0371  -20.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4832  -22.1700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.7754  -22.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.1908  -22.5788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.6939  -21.9583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.4755  -22.9845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.1853  -21.7546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
 11  2  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 13 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  0
 20 25  1  0
M  END
> <activity_id>
19315961

> <pubmed_id>
31724864

> <molregno>
2440173

> <chembl_id>
CHEMBL4569742

> <canonical_smiles>
O=S(=O)(Nc1cc(S(F)(F)(F)(F)F)ccc1O)c1cc(Br)ccc1O

> <full_mwt>
470.24

> <full_molformula>
C12H9BrF5NO4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   22.5036   -6.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9081   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6139   -6.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2094   -6.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   -5.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6354   -4.3955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2265   -5.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7945   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7933   -5.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5055   -5.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2193   -5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2165   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5037   -3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5013   -3.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9268   -3.9930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3463   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0581   -4.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7679   -3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7653   -3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0469   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3400   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0410   -1.9372    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   26.0591   -5.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7975   -6.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0904   -7.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 12 15  1  0
 15  6  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 17 23  1  0
 10  1  1  0
  1 24  1  0
 24 25  3  0
M  END
> <activity_id>
19315962

> <pubmed_id>
31724864

> <molregno>
2377507

> <chembl_id>
CHEMBL4470498

> <canonical_smiles>
N#CC1(c2ccc(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1

> <full_mwt>
423.29

> <full_molformula>
C17H15BrN2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2392   -5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -5.1673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -5.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -5.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -6.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   -6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -3.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -4.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   -4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2420   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352   -3.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543   -5.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -2.7048    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -7.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -7.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -7.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -3.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -6.4122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13  2  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  6 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
  9 25  1  0
  5 26  1  0
M  END
> <activity_id>
19315963

> <pubmed_id>
31724864

> <molregno>
2378209

> <chembl_id>
CHEMBL4471200

> <canonical_smiles>
O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F

> <full_mwt>
446.25

> <full_molformula>
C16H13BrFNO6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.0346   -6.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4390   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1448   -6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7403   -6.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5708   -5.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664   -4.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533   -5.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3213   -4.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201   -5.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0323   -5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7461   -5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7433   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0305   -3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6093   -3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6091   -3.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8976   -4.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4536   -3.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8731   -3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2947   -3.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2921   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737   -2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8668   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5859   -5.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -1.8959    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -6.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111   -7.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0281   -3.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0041   -4.3508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17  6  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 19 24  1  0
 22 25  1  0
 10  1  1  0
  1 26  1  0
 26 27  3  0
 13 28  1  0
 20 29  1  0
M  END
> <activity_id>
19315964

> <pubmed_id>
31724864

> <molregno>
2406126

> <chembl_id>
CHEMBL4535695

> <canonical_smiles>
N#CC1(c2cc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)c(O)c(C(=O)O)c2)CCC1

> <full_mwt>
501.74

> <full_molformula>
C18H14BrClN2O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.4484  -15.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398  -14.9488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309  -15.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6237  -15.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9081  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312  -14.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7835  -14.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762  -14.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097  -17.0151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9057  -13.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
 15 18  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
  9 24  1  0
M  END
> <activity_id>
19315965

> <pubmed_id>
31724864

> <molregno>
2424238

> <chembl_id>
CHEMBL4553810

> <canonical_smiles>
CNC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O

> <full_mwt>
435.68

> <full_molformula>
C14H12BrClN2O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   30.2567  -14.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8481  -13.9335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.4391  -14.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0072  -13.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0060  -14.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7182  -15.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4320  -14.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4292  -13.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7164  -13.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394  -13.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5590  -13.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2999  -13.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1310  -16.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2976  -15.1769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
 15 18  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 25 24  1  0
 26 25  1  0
 24 26  1  0
  6 24  1  0
  5 27  1  0
M  END
> <activity_id>
19315966

> <pubmed_id>
31724864

> <molregno>
2372554

> <chembl_id>
CHEMBL4465545

> <canonical_smiles>
CNC(=O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F

> <full_mwt>
459.29

> <full_molformula>
C17H16BrFN2O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   26.4451   -6.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8496   -6.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5554   -6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1509   -5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9814   -4.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1638   -4.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7319   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7307   -4.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4429   -5.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1567   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0242   -6.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4387   -2.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14  6  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 10  1  1  0
  1 27  1  0
 27 28  3  0
 13 29  1  0
M  END
> <activity_id>
19315967

> <pubmed_id>
31724864

> <molregno>
2414059

> <chembl_id>
CHEMBL4543629

> <canonical_smiles>
CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O

> <full_mwt>
480.34

> <full_molformula>
C19H18BrN3O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.6315  -15.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360  -16.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1678  -14.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6002  -13.8532    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6250  -12.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
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 14  6  1  0
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 23 25  1  0
 25 26  1  0
 10  1  1  0
  1 27  1  0
 27 28  3  0
 17 29  1  0
 13 30  1  0
M  END
> <activity_id>
19315968

> <pubmed_id>
31724864

> <molregno>
2379658

> <chembl_id>
CHEMBL4472649

> <canonical_smiles>
CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O

> <full_mwt>
514.79

> <full_molformula>
C19H17BrClN3O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.6510  -24.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554  -25.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612  -24.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9365  -23.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487  -23.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625  -23.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597  -22.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469  -22.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699  -22.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4895  -22.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013  -22.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111  -22.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084  -21.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901  -20.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4832  -21.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023  -23.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1842  -20.0516    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9407  -24.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300  -25.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445  -21.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304  -22.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222  -22.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737  -22.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263  -22.7965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342  -23.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336  -23.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14  6  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 19 22  1  0
 10  1  1  0
  1 23  1  0
 23 24  3  0
 13 25  1  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
M  END
> <activity_id>
19315969

> <pubmed_id>
31724864

> <molregno>
2357693

> <chembl_id>
CHEMBL4450684

> <canonical_smiles>
N#CC1(c2cc(Nc3nc[nH]n3)c(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1

> <full_mwt>
505.35

> <full_molformula>
C19H17BrN6O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   26.1708  -20.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5835  -21.3089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9919  -20.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5415  -22.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1329  -21.7092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.7239  -22.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2919  -21.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2908  -22.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0030  -22.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7168  -22.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7139  -21.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0012  -21.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4242  -21.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8438  -21.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5556  -21.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2654  -21.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2627  -20.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5444  -20.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8375  -20.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5566  -22.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5384  -19.2509    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   28.0028  -23.7755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.8765  -21.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  9 22  1  0
  7  2  1  0
  2 23  1  0
M  END
> <activity_id>
19315970

> <pubmed_id>
31724864

> <molregno>
2363393

> <chembl_id>
CHEMBL4456384

> <canonical_smiles>
CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1

> <full_mwt>
440.72

> <full_molformula>
C13H11BrClNO5S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.5618   -3.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -4.3212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325   -5.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -4.7215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150   -5.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -5.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078   -5.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050   -4.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -4.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153   -4.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9295   -2.2632    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3938   -6.7878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -4.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649   -4.7196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  9 22  1  0
  7  2  1  0
  2 23  1  0
 16 24  1  0
M  END
> <activity_id>
19315971

> <pubmed_id>
31724864

> <molregno>
2404980

> <chembl_id>
CHEMBL4534549

> <canonical_smiles>
CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1

> <full_mwt>
475.17

> <full_molformula>
C13H10BrCl2NO5S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   32.9807   -2.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3934   -3.3018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.8018   -2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3514   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9428   -3.7021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.5339   -4.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1019   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1007   -4.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8129   -4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5267   -4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5239   -3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8111   -3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2341   -3.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6537   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3655   -3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0753   -3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0726   -2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3543   -2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6474   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3665   -4.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3484   -1.2438    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   32.6865   -3.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8127   -5.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.1049   -6.1768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5203   -6.1772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.8049   -6.5829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.0992   -5.3571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5148   -5.3530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  7  2  1  0
  2 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  0
 23 28  1  0
M  END
> <activity_id>
19315972

> <pubmed_id>
31724864

> <molregno>
2382476

> <chembl_id>
CHEMBL4475470

> <canonical_smiles>
CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(S(F)(F)(F)(F)F)c1

> <full_mwt>
532.33

> <full_molformula>
C13H11BrF5NO5S3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
   23.7027  -11.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1154  -11.7915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.5238  -11.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0734  -12.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6648  -12.1918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.2558  -12.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8239  -12.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8227  -13.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5349  -13.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487  -13.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2458  -12.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5331  -11.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9561  -11.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3757  -11.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0875  -12.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7973  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7946  -10.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0763  -10.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3694  -10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0885  -13.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0704   -9.7335    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   23.4084  -12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5347  -14.2581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8269  -14.6665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2423  -14.6669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.5269  -15.0726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8212  -13.8469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2368  -13.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.5058  -12.1899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.5307  -10.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  7  2  1  0
  2 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  0
 23 28  1  0
 16 29  1  0
 12 30  1  0
M  END
> <activity_id>
19315973

> <pubmed_id>
31724864

> <molregno>
2422463

> <chembl_id>
CHEMBL4552035

> <canonical_smiles>
CS(=O)(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O

> <full_mwt>
582.77

> <full_molformula>
C13H10BrClF5NO6S3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   40.3376  -21.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1627  -21.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0277  -24.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0266  -24.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7416  -25.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4583  -24.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4553  -24.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7398  -23.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1734  -25.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7374  -22.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4510  -22.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4505  -21.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7364  -21.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0212  -21.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0200  -22.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7371  -20.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4521  -20.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0228  -20.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.8830  -24.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8875  -24.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6688  -25.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1471  -24.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.6616  -23.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.9724  -24.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3078  -20.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5936  -20.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8794  -19.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1630  -21.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.3041  -21.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 20  1  0
  1 14  1  0
  2 12  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 22 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  3  0
 12 28  1  6
 14 29  1  1
M  END
> <activity_id>
19372486

> <pubmed_id>
30113844

> <molregno>
2392201

> <chembl_id>
CHEMBL4520790

> <canonical_smiles>
Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC#N)n2)cn1

> <full_mwt>
367.42

> <full_molformula>
C17H21N9O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   19.4632   -1.2959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8798   -2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2922   -1.2934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4691   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2942   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0085   -3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6091   -4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2992   -6.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2981   -7.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0129   -8.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7294   -7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7266   -6.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0112   -6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4445   -8.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0087   -5.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7217   -4.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0078   -3.9690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2927   -4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2916   -5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7233   -2.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1539   -6.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1584   -7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9395   -7.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4180   -7.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9323   -6.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2429   -7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5757   -3.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4362   -3.9707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  2  5  1  0
  4  2  1  0
  5  6  1  6
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 16 21  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19  6  1  0
  6 22  2  0
 15 24  1  0
  7 20  1  0
 18  8  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 26 28  1  0
 20 29  1  1
 18 30  1  6
M  END
> <activity_id>
19372487

> <pubmed_id>
30113844

> <molregno>
2365444

> <chembl_id>
CHEMBL4458435

> <canonical_smiles>
Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1

> <full_mwt>
389.41

> <full_molformula>
C18H21F2N7O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
RRCK

$$$$
 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   23.1868  -12.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7782  -12.0887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3692  -12.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9372  -12.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9361  -12.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6483  -13.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3620  -12.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3592  -12.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6465  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6440  -10.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0695  -11.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4890  -11.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2008  -12.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9106  -11.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9080  -10.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897  -10.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4828  -10.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1837   -9.6303    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.2019  -12.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6481  -14.1549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
 11  2  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 13 19  1  0
  6 20  1  0
M  END
> <activity_id>
19396163

> <pubmed_id>
31724864

> <molregno>
2377239

> <chembl_id>
CHEMBL4470230

> <canonical_smiles>
O=S(=O)(Nc1cc(Cl)ccc1O)c1cc(Br)ccc1O

> <full_mwt>
378.63

> <full_molformula>
C12H9BrClNO4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   33.0220  -20.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6134  -20.1037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.2044  -20.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7724  -20.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7713  -20.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4834  -21.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1972  -20.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1944  -20.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4816  -19.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4792  -18.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9047  -19.7012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3242  -19.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0360  -20.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7458  -19.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7432  -18.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0248  -18.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3180  -18.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0189  -17.6454    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   34.0371  -20.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4832  -22.1700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.7754  -22.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.1908  -22.5788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.6939  -21.9583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.4755  -22.9845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.1853  -21.7546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
 11  2  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 13 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  0
 20 25  1  0
M  END
> <activity_id>
19396164

> <pubmed_id>
31724864

> <molregno>
2440173

> <chembl_id>
CHEMBL4569742

> <canonical_smiles>
O=S(=O)(Nc1cc(S(F)(F)(F)(F)F)ccc1O)c1cc(Br)ccc1O

> <full_mwt>
470.24

> <full_molformula>
C12H9BrF5NO4S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   22.5036   -6.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9081   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6139   -6.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2094   -6.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   -5.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6354   -4.3955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2265   -5.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7945   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7933   -5.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5055   -5.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2193   -5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2165   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5037   -3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5013   -3.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9268   -3.9930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3463   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0581   -4.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7679   -3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7653   -3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0469   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3400   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0410   -1.9372    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   26.0591   -5.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7975   -6.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0904   -7.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 12 15  1  0
 15  6  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 17 23  1  0
 10  1  1  0
  1 24  1  0
 24 25  3  0
M  END
> <activity_id>
19396165

> <pubmed_id>
31724864

> <molregno>
2377507

> <chembl_id>
CHEMBL4470498

> <canonical_smiles>
N#CC1(c2ccc(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1

> <full_mwt>
423.29

> <full_molformula>
C17H15BrN2O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2392   -5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -5.1673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -5.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -5.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -6.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   -6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -3.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -4.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9604   -3.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352   -3.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543   -5.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -2.7048    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -7.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -7.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -7.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -3.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -6.4122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13  2  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  6 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
  9 25  1  0
  5 26  1  0
M  END
> <activity_id>
19396166

> <pubmed_id>
31724864

> <molregno>
2378209

> <chembl_id>
CHEMBL4471200

> <canonical_smiles>
O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F

> <full_mwt>
446.25

> <full_molformula>
C16H13BrFNO6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.0346   -6.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4390   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1448   -6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7403   -6.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5708   -5.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664   -4.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533   -5.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3213   -4.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201   -5.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0323   -5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7461   -5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7433   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0305   -3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2921   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737   -2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5859   -5.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -1.8959    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -6.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111   -7.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0281   -3.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0041   -4.3508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17  6  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 19 24  1  0
 22 25  1  0
 10  1  1  0
  1 26  1  0
 26 27  3  0
 13 28  1  0
 20 29  1  0
M  END
> <activity_id>
19396167

> <pubmed_id>
31724864

> <molregno>
2406126

> <chembl_id>
CHEMBL4535695

> <canonical_smiles>
N#CC1(c2cc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)c(O)c(C(=O)O)c2)CCC1

> <full_mwt>
501.74

> <full_molformula>
C18H14BrClN2O6S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.4484  -15.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398  -14.9488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309  -15.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989  -14.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977  -15.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099  -16.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237  -15.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209  -14.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312  -14.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4916  -14.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7835  -14.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762  -14.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097  -17.0151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9057  -13.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
 15 18  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
  9 24  1  0
M  END
> <activity_id>
19396168

> <pubmed_id>
31724864

> <molregno>
2424238

> <chembl_id>
CHEMBL4553810

> <canonical_smiles>
CNC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O

> <full_mwt>
435.68

> <full_molformula>
C14H12BrClN2O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   30.2567  -14.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8481  -13.9335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.4391  -14.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0072  -13.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0060  -14.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7182  -15.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4320  -14.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4292  -13.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7164  -13.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394  -13.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5590  -13.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2708  -13.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2999  -13.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3138  -16.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1310  -16.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2976  -15.1769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
 15 18  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 25 24  1  0
 26 25  1  0
 24 26  1  0
  6 24  1  0
  5 27  1  0
M  END
> <activity_id>
19396169

> <pubmed_id>
31724864

> <molregno>
2372554

> <chembl_id>
CHEMBL4465545

> <canonical_smiles>
CNC(=O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F

> <full_mwt>
459.29

> <full_molformula>
C17H16BrFN2O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   26.4451   -6.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8496   -6.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5554   -6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1509   -5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9814   -4.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5728   -3.9663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.1638   -4.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7319   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7307   -4.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4429   -5.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1567   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1538   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.9843   -2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7349   -6.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0242   -6.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4387   -2.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14  6  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 10  1  1  0
  1 27  1  0
 27 28  3  0
 13 29  1  0
M  END
> <activity_id>
19396170

> <pubmed_id>
31724864

> <molregno>
2414059

> <chembl_id>
CHEMBL4543629

> <canonical_smiles>
CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O

> <full_mwt>
480.34

> <full_molformula>
C19H18BrN3O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.6315  -15.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360  -16.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418  -16.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373  -15.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678  -14.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2109  -13.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118  -12.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028  -13.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2105  -16.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002  -13.8532    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6250  -12.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14  6  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 10  1  1  0
  1 27  1  0
 27 28  3  0
 17 29  1  0
 13 30  1  0
M  END
> <activity_id>
19396171

> <pubmed_id>
31724864

> <molregno>
2379658

> <chembl_id>
CHEMBL4472649

> <canonical_smiles>
CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O

> <full_mwt>
514.79

> <full_molformula>
C19H17BrClN3O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.6510  -24.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554  -25.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612  -24.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6342  -23.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336  -23.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14  6  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 19 22  1  0
 10  1  1  0
  1 23  1  0
 23 24  3  0
 13 25  1  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
M  END
> <activity_id>
19396172

> <pubmed_id>
31724864

> <molregno>
2357693

> <chembl_id>
CHEMBL4450684

> <canonical_smiles>
N#CC1(c2cc(Nc3nc[nH]n3)c(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1

> <full_mwt>
505.35

> <full_molformula>
C19H17BrN6O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   26.1708  -20.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5835  -21.3089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9919  -20.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5415  -22.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1329  -21.7092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.7239  -22.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2919  -21.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2908  -22.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0030  -22.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5384  -19.2509    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   28.0028  -23.7755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.8765  -21.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
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 10 11  1  0
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 12  7  1  0
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 13  5  1  0
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 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  9 22  1  0
  7  2  1  0
  2 23  1  0
M  END
> <activity_id>
19396173

> <pubmed_id>
31724864

> <molregno>
2363393

> <chembl_id>
CHEMBL4456384

> <canonical_smiles>
CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1

> <full_mwt>
440.72

> <full_molformula>
C13H11BrClNO5S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.5618   -3.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -4.3212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3940   -5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078   -5.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3938   -6.7878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -4.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649   -4.7196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  9 22  1  0
  7  2  1  0
  2 23  1  0
 16 24  1  0
M  END
> <activity_id>
19396174

> <pubmed_id>
31724864

> <molregno>
2404980

> <chembl_id>
CHEMBL4534549

> <canonical_smiles>
CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1

> <full_mwt>
475.17

> <full_molformula>
C13H10BrCl2NO5S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   32.9807   -2.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3934   -3.3018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.8018   -2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3514   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9428   -3.7021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.5339   -4.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1019   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1007   -4.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.2341   -3.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   38.3484   -1.2438    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   32.6865   -3.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.8049   -6.5829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.0992   -5.3571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5148   -5.3530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  7  2  1  0
  2 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  0
 23 28  1  0
M  END
> <activity_id>
19396175

> <pubmed_id>
31724864

> <molregno>
2382476

> <chembl_id>
CHEMBL4475470

> <canonical_smiles>
CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(S(F)(F)(F)(F)F)c1

> <full_mwt>
532.33

> <full_molformula>
C13H11BrF5NO5S3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
   23.7027  -11.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1154  -11.7915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.5238  -11.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0734  -12.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6648  -12.1918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.2558  -12.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8239  -12.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8227  -13.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5349  -13.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487  -13.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2458  -12.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5331  -11.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9561  -11.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3757  -11.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7973  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0763  -10.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3694  -10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0885  -13.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0704   -9.7335    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   23.4084  -12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5347  -14.2581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8269  -14.6665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2423  -14.6669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.5269  -15.0726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8212  -13.8469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2368  -13.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.5058  -12.1899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.5307  -10.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
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 13  5  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
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  7  2  1  0
  2 22  1  0
  9 23  1  0
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 23 26  1  0
 23 27  1  0
 23 28  1  0
 16 29  1  0
 12 30  1  0
M  END
> <activity_id>
19396176

> <pubmed_id>
31724864

> <molregno>
2422463

> <chembl_id>
CHEMBL4552035

> <canonical_smiles>
CS(=O)(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O

> <full_mwt>
582.77

> <full_molformula>
C13H10BrClF5NO6S3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

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   30.1790  -22.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8883  -21.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8869  -20.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1800  -20.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  1  0
  2  3  2  0
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  5  6  1  0
  6  7  1  0
  7  8  2  0
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 11 13  1  0
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 16 17  2  0
 17 18  1  0
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 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 16  1  0
M  END
> <activity_id>
19413046

> <pubmed_id>
27476424

> <molregno>
2361262

> <chembl_id>
CHEMBL4454253

> <canonical_smiles>
CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O

> <full_mwt>
278.31

> <full_molformula>
C16H14N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   28.0647  -20.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7700  -20.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0647  -19.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3594  -20.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3549  -19.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5764  -19.4593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0996  -20.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5836  -20.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0658  -18.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4789  -19.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1854  -19.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8883  -21.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8869  -20.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1800  -20.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 16  1  0
M  END
> <activity_id>
19426186

> <pubmed_id>
27476424

> <molregno>
2361262

> <chembl_id>
CHEMBL4454253

> <canonical_smiles>
CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O

> <full_mwt>
278.31

> <full_molformula>
C16H14N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   28.0647  -20.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7700  -20.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7700  -19.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0647  -19.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3594  -20.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5764  -19.4593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0658  -18.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1800  -20.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
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  1  2  1  0
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  6  7  1  0
  7  8  2  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 16  1  0
M  END
> <activity_id>
19426201

> <pubmed_id>
27476424

> <molregno>
2361262

> <chembl_id>
CHEMBL4454253

> <canonical_smiles>
CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O

> <full_mwt>
278.31

> <full_molformula>
C16H14N4O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

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    0.7766    1.5480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6414    3.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5662    4.5260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9524   -2.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
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 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 12  4  1  0
 23 13  1  0
 29 24  1  0
 12  8  2  0
 21 15  1  0
M  END
> <activity_id>
19429955

> <pubmed_id>
27411843

> <molregno>
2341467

> <chembl_id>
CHEMBL4303596

> <canonical_smiles>
C[C@H](Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cc2nc1-c1ccccn1

> <full_mwt>
385.41

> <full_molformula>
C21H16FN7

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 11  1  0
  8 17  1  0
  1 18  1  0
 18 19  1  6
 18 20  1  0
 19 21  1  0
 21 26  2  0
 25 22  2  0
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 23 24  2  0
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 25 26  1  0
 28 27  1  0
  3 27  1  0
 25 29  1  0
 30 31  3  0
 26 30  1  0
 27 32  2  0
 28 33  1  0
M  END
> <activity_id>
19429956

> <pubmed_id>
27411843

> <molregno>
2377300

> <chembl_id>
CHEMBL4470291

> <canonical_smiles>
CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12

> <full_mwt>
442.46

> <full_molformula>
C23H19FN8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 11  1  0
  1 17  1  0
 17 18  1  6
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 18 20  1  0
 20 25  2  0
 24 21  2  0
 21 22  1  0
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 27 26  1  0
  3 26  1  0
 24 28  1  0
 29 30  3  0
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 26 31  2  0
 27 32  1  0
  7 33  1  0
M  END
> <activity_id>
19429957

> <pubmed_id>
27411843

> <molregno>
2350852

> <chembl_id>
CHEMBL4443843

> <canonical_smiles>
CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(F)c12

> <full_mwt>
442.46

> <full_molformula>
C23H19FN8O

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
LLC-PK1

$$$$
 
     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
  3  2  2  0
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  6  7  2  0
  7  8  1  0
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  9  4  1  0
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 11 12  1  0
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 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 10  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 17  2  1  0
  2 19  1  0
 14 20  1  0
 13 21  1  0
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 26 31  1  0
  8 32  1  0
M  END
> <activity_id>
19430925

> <pubmed_id>
27441383

> <molregno>
2376814

> <chembl_id>
CHEMBL4469805

> <canonical_smiles>
COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1

> <full_mwt>
486.86

> <full_molformula>
C20H14ClF3N2O5S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0
  3  2  1  0
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M  END
> <activity_id>
19439956

> <pubmed_id>
27774125

> <molregno>
2437312

> <chembl_id>
CHEMBL4566884

> <canonical_smiles>
O=C1NC(c2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
407.92

> <full_molformula>
C23H18ClNO2S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  4  5  1  0
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 11  7  1  0
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M  END
> <activity_id>
19439957

> <pubmed_id>
27774125

> <molregno>
2400483

> <chembl_id>
CHEMBL4530052

> <canonical_smiles>
O=C1NC(c2ccccc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
413.95

> <full_molformula>
C21H16ClNO2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
19439958

> <pubmed_id>
27774125

> <molregno>
2415492

> <chembl_id>
CHEMBL4545064

> <canonical_smiles>
O=C1NC(c2ccsc2)(c2cccc(NC3CCOCC3)c2)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
513.08

> <full_molformula>
C26H25ClN2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

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M  END
> <activity_id>
19439959

> <pubmed_id>
27774125

> <molregno>
2447148

> <chembl_id>
CHEMBL4576717

> <canonical_smiles>
O=C1NC(c2ccsc2)(c2cccc(Nc3ccc(F)cc3)c2)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
523.05

> <full_molformula>
C27H20ClFN2O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
19439960

> <pubmed_id>
27774125

> <molregno>
2392310

> <chembl_id>
CHEMBL4520899

> <canonical_smiles>
O=C1NC(c2ccc(N3CCCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
497.09

> <full_molformula>
C26H25ClN2O2S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
19439961

> <pubmed_id>
27774125

> <molregno>
2205769

> <chembl_id>
CHEMBL4065858

> <canonical_smiles>
O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl

> <full_mwt>
499.06

> <full_molformula>
C25H23ClN2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.0340   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -1.9979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -5.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488   -6.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -6.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233   -6.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -6.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -7.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  8  2  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 20  1  0
 17 18  1  0
 18  8  1  0
  8 19  1  0
 19 20  1  0
 17 21  1  0
 14 22  1  0
 20 23  2  0
  7 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27  7  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  5 28  1  0
 30 34  1  0
 32 35  1  0
M  END
> <activity_id>
19439962

> <pubmed_id>
27774125

> <molregno>
2405349

> <chembl_id>
CHEMBL4534918

> <canonical_smiles>
CC1CN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CC(C)O1

> <full_mwt>
527.11

> <full_molformula>
C27H27ClN2O3S2

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   16.4910   -7.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4898   -8.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1979   -9.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1961   -7.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9047   -7.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9081   -8.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6205   -9.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3340   -8.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3307   -7.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6137   -7.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0429   -9.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6092   -6.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0371   -7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7461   -7.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0346   -6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4525   -7.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1615   -7.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
M  END
> <activity_id>
19443573

> <pubmed_id>
27499454

> <molregno>
2348828

> <chembl_id>
CHEMBL4441819

> <canonical_smiles>
CCNC(=O)c1c(O)c2ccncc2[nH]c1=O

> <full_mwt>
233.23

> <full_molformula>
C11H11N3O3

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.1083   -1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -2.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373   -1.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -3.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3912   -3.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3883   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -2.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177   -3.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296   -3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450   -3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2439   -2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036   -3.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -3.8351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -3.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -4.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477   -4.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -4.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -5.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   -1.3581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6711   -2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3846   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3844   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6646   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539   -1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 12 16  1  6
  5 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
  9 26  1  0
 15 27  1  1
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
19479028

> <pubmed_id>
27524313

> <molregno>
2450142

> <chembl_id>
CHEMBL4579711

> <canonical_smiles>
CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1

> <full_mwt>
459.59

> <full_molformula>
C24H30FN3O3S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   37.1523  -14.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5690  -15.4450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.9812  -14.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0385  -15.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0374  -16.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7521  -17.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4686  -16.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4657  -15.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7504  -15.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1786  -15.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8946  -15.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3227  -17.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6100  -16.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8973  -17.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8924  -17.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6063  -18.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3252  -17.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1762  -18.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4635  -17.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1723  -19.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7479  -14.6781    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.3618  -15.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8352  -16.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6701  -16.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4444  -17.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2601  -17.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9161  -15.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7226  -15.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2788  -14.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0296  -13.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2192  -13.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6666  -14.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2071  -18.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 11  2  1  0
  2 22  1  0
 11 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 26  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 22 27  1  1
 25 33  1  1
M  END
> <activity_id>
19479029

> <pubmed_id>
27524313

> <molregno>
2394323

> <chembl_id>
CHEMBL4522912

> <canonical_smiles>
CC(=O)N1CCN(c2ccc(CN3C[C@H](C)OC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1

> <full_mwt>
475.59

> <full_molformula>
C24H30FN3O4S

> <standard_relation>
=

> <curated_units>
10^-6cm/s

> <frag>
MDCK

$$$$
