Grubbs____26750154____93440332
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
1

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
1

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

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26750154

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OC)C=CC=C

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O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

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1.5956

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238.238

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
2

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.794

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
26750154

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OC)C=CC=C

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93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.1518

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
264.275

> <BIOSOLVEIT.TPSA>
64.99

$$$$
Grubbs____48859359____93440332
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 19  9  2  0  0  0  0
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
3

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.75

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
48859359

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OC)C=C(C=CC1(O)C(=CC(=O)CC1(C#C)C)C)C

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93440332

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O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.5419

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
278.302

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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  2  3  1  0  0  0  0
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 21 11  2  0  0  0  0
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  4 23  1  0  0  0  0
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 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
4

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.73

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
93431780

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OCC(=O)OC)C=C

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
1.1388

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
296.273

> <BIOSOLVEIT.TPSA>
91.29

$$$$
Grubbs____44228721____93440332
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15  5  2  0  0  0  0
  2 16  1  0  0  0  0
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  4 18  1  0  0  0  0
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 11 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
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 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
5

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.727

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
44228721

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
BrC=CC=CC(=O)C

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.0116

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
222.239

> <BIOSOLVEIT.TPSA>
55.76

$$$$
Grubbs____206844510____93440332
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 11  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
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 10 28  1  0  0  0  0
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 17 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
6

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.722

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
206844510

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OC(=O)C=CC)C=CC

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.0685

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
292.285

> <BIOSOLVEIT.TPSA>
82.06

$$$$
Grubbs____6203372____93440332
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  6  1  0  0  0  0
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 11 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
7

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.722

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
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64.99

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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
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> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.722

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Untitled ACS Document 1996-1

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KnowledgeSpace_290tr_2019-05

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Grubbs

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6216139

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O=C(OC(C)C)C=C

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2.3742

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266.291

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64.99

$$$$
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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
9

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.722

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Untitled ACS Document 1996-1

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O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

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206842899

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O=C(OC=C)C=CC

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2.1093

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250.249

> <BIOSOLVEIT.TPSA>
64.99

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10

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.722

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Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
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514877

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1.9857

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252.264

> <BIOSOLVEIT.TPSA>
64.99

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 19  9  2  0  0  0  0
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 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
11

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.714

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
96227290

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OC)C(=O)C=CO

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93440332

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O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

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1.1647

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
266.248

> <BIOSOLVEIT.TPSA>
82.06

$$$$
Grubbs____207298515____93440332
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 16  6  2  0  0  0  0
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 15 24  1  0  0  0  0
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 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
12

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.706

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
207298515

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
ClC(=O)C=CC=CC

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93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.188

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
242.657

> <BIOSOLVEIT.TPSA>
55.76

$$$$
Grubbs____44845624____93440332
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  6  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
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 12 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
13

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.706

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
44845624

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(N)C=C(N)C

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O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

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0.9079

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223.227

> <BIOSOLVEIT.TPSA>
81.78

$$$$
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 15 25  1  0  0  0  0
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
14

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.706

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

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> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
SC(=O)C=CC=1N=CNC1

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2.2592

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240.277

> <BIOSOLVEIT.TPSA>
55.76

$$$$
Grubbs____76745938____93440332
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    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16  6  2  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
15

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.706

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
76745938

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(O)C=C(N)N

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
0.1725

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
223.203

> <BIOSOLVEIT.TPSA>
78.82

$$$$
Grubbs____6879565____93440332
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
16

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.703

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6879565

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OC(=O)C=C)C=C

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
1.6784

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
278.259

> <BIOSOLVEIT.TPSA>
82.06

$$$$
m_1458bbb____6166128____481060
usinfiniSe08062302362D 1   1.00000     0.00000     0
infiniSee 5.0.1 user
 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 10  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
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 11 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
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 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
17

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.703

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
481060

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(=O)C

> <BIOSOLVEIT.LOGP>
1.5548

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
280.274

> <BIOSOLVEIT.TPSA>
82.06

$$$$
m_1458bbb____6166128____484704
usinfiniSe08062302362D 1   1.00000     0.00000     0
infiniSee 5.0.1 user
 35 35  0  0  0  0            999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 19  9  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
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 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
18

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.703

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
484704

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]COC

> <BIOSOLVEIT.LOGP>
1.5697

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
268.263

> <BIOSOLVEIT.TPSA>
74.22

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
19

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.692

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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7931542

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]C(C(=O)OC)C

> <BIOSOLVEIT.LOGP>
1.5273

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310.3

> <BIOSOLVEIT.TPSA>
91.29

$$$$
Grubbs____48604628____93440332
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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
20

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.686

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
48604628

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(C(=O)C)C=CO

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
1.5807

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
250.249

> <BIOSOLVEIT.TPSA>
72.83

$$$$
Grubbs____50901312____93440332
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 10 11  1  0  0  0  0
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 17 29  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
21

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.686

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
50901312

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(C=CC(O)CO)C=O

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93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
1.1906

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
236.222

> <BIOSOLVEIT.TPSA>
72.83

$$$$
m_1458bbb____6166128____12110460
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
22

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.684

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
12110460

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]C(C(C)C)C

> <BIOSOLVEIT.LOGP>
3.0103

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
294.345

> <BIOSOLVEIT.TPSA>
64.99

$$$$
Grubbs____107444092____93440332
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
23

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.684

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
107444092

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OC1CC1)C=C(C)C

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.1282

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
264.275

> <BIOSOLVEIT.TPSA>
64.99

$$$$
m_1458bbb____6166128____483932
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
24

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.684

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
483932

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(=O)N

> <BIOSOLVEIT.LOGP>
0.4511

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
281.263

> <BIOSOLVEIT.TPSA>
108.08

$$$$
Grubbs____889738____93440332
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
25

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.684

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
889738

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OCCC)C=C

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93440332

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O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.3758

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266.291

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
26

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.684

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
56754996

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OCCO)c1ccc(cc1)C=CC(=O)OCCO

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93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
0.9581

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
268.263

> <BIOSOLVEIT.TPSA>
85.22

$$$$
Grubbs____505535____93440332
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 20 38  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
27

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.684

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

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505535

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OCCOC)C=C

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93440332

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O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
1.6122

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
282.29

> <BIOSOLVEIT.TPSA>
74.22

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
28

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
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96719517

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> <BIOSOLVEIT.LOGP>
2.6477

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250.292

> <BIOSOLVEIT.TPSA>
55.76

$$$$
Grubbs____96367850____93440332
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 15  5  2  0  0  0  0
  2 16  1  0  0  0  0
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 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  6 21  1  0  0  0  0
  9 22  1  0  0  0  0
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 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
29

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
96367850

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(C=CC)C=C(C)C

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.5678

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
248.276

> <BIOSOLVEIT.TPSA>
55.76

$$$$
Grubbs____96384172____93440332
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 15  5  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
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  4 19  1  0  0  0  0
  6 20  1  0  0  0  0
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 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
30

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
96384172

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(C=CNC)CC

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.4017

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
236.265

> <BIOSOLVEIT.TPSA>
55.76

$$$$
rxn101____EMOL72974367____EMOL49777955
usinfiniSe08062302362D 1   1.00000     0.00000     0
infiniSee 5.0.1 user
 35 35  0  0  0  0            999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18  8  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
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 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
31

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
eXplore_7tr_2022-12

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
rxn101

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
EMOL72974367

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[N-](C)C

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
EMOL49777955

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
1.5108

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
251.28

> <BIOSOLVEIT.TPSA>
59

$$$$
rxn101____EMOL337892648____EMOL49777955
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 17  7  2  0  0  0  0
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  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
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 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
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 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
32

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
eXplore_7tr_2022-12

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
rxn101

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
EMOL337892648

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
NC

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
EMOL49777955

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
1.1686

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
237.254

> <BIOSOLVEIT.TPSA>
67.79

$$$$
Grubbs____18593449____93440332
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  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17  7  2  0  0  0  0
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  5 20  1  0  0  0  0
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 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
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 13 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
33

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
18593449

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(NO)C=CC=CC

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
0.928

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
239.226

> <BIOSOLVEIT.TPSA>
88.02

$$$$
Grubbs____96783015____93440332
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infiniSee 5.0.1 user
 29 29  0  0  0  0            999 V2000
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  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 18  8  2  0  0  0  0
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 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
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 14 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
34

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
96783015

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(O)C(=O)C=CC

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
-0.2584

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
251.213

> <BIOSOLVEIT.TPSA>
95.89

$$$$
Grubbs____907538____93440332
usinfiniSe08062302362D 1   1.00000     0.00000     0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 19  9  2  0  0  0  0
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  2 21  1  0  0  0  0
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  7 24  1  0  0  0  0
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
35

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
907538

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
FCCOC(=O)C=C

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93440332

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1.9353

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270.255

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
36

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

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484750

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[R1*]C(C(=O)C)C

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1.9433

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294.301

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82.06

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
37

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

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[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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8739620

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[R1*]C(CC)CC

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3.1544

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
294.345

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
38

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

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7348514

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
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> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
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> <BIOSOLVEIT.LOGP>
2.5419

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
278.302

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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 21 36  1  0  0  0  0
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 22 38  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
39

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
14590894

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(=O)C(=O)C

> <BIOSOLVEIT.LOGP>
1.1239

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
308.284

> <BIOSOLVEIT.TPSA>
99.13

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
40

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
2910270

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(=O)CC

> <BIOSOLVEIT.LOGP>
1.9449

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
294.301

> <BIOSOLVEIT.TPSA>
82.06

$$$$
m_1458bbb____6166128____9580094
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
41

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
9580094

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(=O)COC

> <BIOSOLVEIT.LOGP>
1.1813

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
310.3

> <BIOSOLVEIT.TPSA>
91.29

$$$$
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  2  9  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 11  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
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 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
42

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
44229887

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OCC(C)(C)C)C=C

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
3.0119

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
294.345

> <BIOSOLVEIT.TPSA>
64.99

$$$$
Grubbs____206844458____93440332
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 10  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
43

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
206844458

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OCC(C)C)C=Cc1ccccc1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.6218

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
280.318

> <BIOSOLVEIT.TPSA>
64.99

$$$$
Grubbs____883134____93440332
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infiniSee 5.0.1 user
 35 35  0  0  0  0            999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 11 14  1  0  0  0  0
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 19  9  2  0  0  0  0
  4 20  1  0  0  0  0
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 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
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 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
44

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
883134

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OCC=C)C=C

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.1518

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
264.275

> <BIOSOLVEIT.TPSA>
64.99

$$$$
m_1458bbb____6166128____22601250
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 22 12  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
45

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

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47

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.667

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64.99

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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
48

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0.658

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 17 32  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
49

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.657

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
81853852

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O1C(C=CC(OC)=N)=CC=C1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.04627

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
237.254

> <BIOSOLVEIT.TPSA>
71.77

$$$$
m_1458bbb____6166128____1199102
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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
50

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
1199102

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(Br)=C

> <BIOSOLVEIT.LOGP>
2.8744

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
343.172

> <BIOSOLVEIT.TPSA>
64.99

$$$$
m_1458bbb____6166128____481262
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
51

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
481262

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(Cl)=C

> <BIOSOLVEIT.LOGP>
2.7183

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
298.721

> <BIOSOLVEIT.TPSA>
64.99

$$$$
m_1458bbb____6166128____17849120
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
52

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
17849120

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(F)=C

> <BIOSOLVEIT.LOGP>
2.449

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
282.266

> <BIOSOLVEIT.TPSA>
64.99

$$$$
Grubbs____207081529____93440332
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
53

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
207081529

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
FC(F)(F)COC(=O)C=CC

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.5281

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
306.235

> <BIOSOLVEIT.TPSA>
64.99

$$$$
m_1458bbb____6166128____8798716
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
54

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
8798716

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(F)F

> <BIOSOLVEIT.LOGP>
2.2309

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
288.245

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
55

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
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2.9145

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390.168

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
56

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0.65

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Untitled ACS Document 1996-1

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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
57

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

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877572

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2.7643

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280.318

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64.99

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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
58

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
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m_1458bbb

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6166128

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 20 40  1  0  0  0  0
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
59

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

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m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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8251984

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]C1CCCC1

> <BIOSOLVEIT.LOGP>
2.9084

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
292.329

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
60

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
50391078

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OCC#C)C=Cc1ccc(OCc2cnccc2)cc1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
1.599

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
262.26

> <BIOSOLVEIT.TPSA>
64.99

$$$$
Grubbs____45786703____93440332
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
61

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
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> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
45786703

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> <BIOSOLVEIT.LOGP>
1.48938

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
263.248

> <BIOSOLVEIT.TPSA>
88.78

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
62

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
4146152

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(=O)C(C)C

> <BIOSOLVEIT.LOGP>
2.1909

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308.328

> <BIOSOLVEIT.TPSA>
82.06

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
63

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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12906192

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(=O)N(C)C

> <BIOSOLVEIT.LOGP>
1.054

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
309.316

> <BIOSOLVEIT.TPSA>
85.3

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
64

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
45506963

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(OCC(=O)NC)C=CC=1OC(=CC1)C

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
0.7118

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295.289

> <BIOSOLVEIT.TPSA>
94.09

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
65

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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483914

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(=O)OCC

> <BIOSOLVEIT.LOGP>
1.5289

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310.3

> <BIOSOLVEIT.TPSA>
91.29

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
66

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458cbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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9780094

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(O)C

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1.3466

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
282.29

> <BIOSOLVEIT.TPSA>
85.22

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
67

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
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2.932

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292.329

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64.99

$$$$
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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
68

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69

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Untitled ACS Document 1996-1

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64.99

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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
70

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Untitled ACS Document 1996-1

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71

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

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> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
484772

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[R1*]CCCO

> <BIOSOLVEIT.LOGP>
1.3482

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282.29

> <BIOSOLVEIT.TPSA>
85.22

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
72

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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4836484

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[R1*]CCCOC

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2.0023

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
296.317

> <BIOSOLVEIT.TPSA>
74.22

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
73

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
45919974

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
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2.0023

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296.317

> <BIOSOLVEIT.TPSA>
74.22

$$$$
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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
74

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
75

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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11974696

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[R1*]CCOCCO

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0.9747

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312.316

> <BIOSOLVEIT.TPSA>
94.45

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
76

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
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[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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19493740

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1.8554

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312.339

> <BIOSOLVEIT.TPSA>
82.06

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M  CHG  1   1  -1
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
77

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.65

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

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50286182

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105.12

$$$$
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 16 28  1  0  0  0  0
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 17 30  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
78

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.649

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

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Grubbs

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95492825

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ClCC(=O)C=COC(C)(C)C

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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
79

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.649

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

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Grubbs

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45792539

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FC(F)(F)C(=O)C=C(Nc1ncccc1)C

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2.554

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55.76

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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
80

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.649

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
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> <BIOSOLVEIT.INFINISEE_SIMILARITY>
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
82

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.649

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
96475230

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(C#C)C=CCC

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93440332

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O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
1.6249

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
232.234

> <BIOSOLVEIT.TPSA>
55.76

$$$$
Grubbs____96367850____93440332
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
83

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.649

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
96367850

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(C=CC)C=C(C)C

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93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.9579

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
262.303

> <BIOSOLVEIT.TPSA>
55.76

$$$$
Grubbs____45983017____93440332
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 10 11  2  0  0  0  0
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
84

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.649

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
45983017

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
O=C(C=C(O)C(C)(C)C)C=COC

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
93440332

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
O=C(OCC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
2.1518

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
264.275

> <BIOSOLVEIT.TPSA>
64.99

$$$$
Grubbs____27267687____93440332
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 15  5  2  0  0  0  0
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 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
85

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.649

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

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Grubbs

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1.3725

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252.264

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75.99

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 15  5  2  0  0  0  0
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 18 35  1  0  0  0  0
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
86

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.649

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
KnowledgeSpace_290tr_2019-05

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
Grubbs

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42803475

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S(C(SC)=CC(=O)C(OC)OC)C

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1.6106

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282.29

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74.22

$$$$
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 10 11  1  0  0  0  0
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 15  5  2  0  0  0  0
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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
87

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.649

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

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O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

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96475227

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1.6381

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252.264

> <BIOSOLVEIT.TPSA>
64.99

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> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
88

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
89

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.649

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_22bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
461212

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]NOC

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
6166634

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]C(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
1.1002

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
253.253

> <BIOSOLVEIT.TPSA>
77.02

$$$$
m_22bbc____57917____6166634
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 20 35  1  0  0  0  0
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
90

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.641

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_22bbc

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
57917

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]NNC(=O)OC

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
6166634

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]C(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.LOGP>
0.8098

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
296.277

> <BIOSOLVEIT.TPSA>
106.12

$$$$
m_1458bbb____6166128____15153570
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
91

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.634

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
15153570

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(Br)=C(C)C

> <BIOSOLVEIT.LOGP>
3.6546

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
371.225

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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 20 33  1  0  0  0  0
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 21 35  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
92

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.634

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
7140570

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(Cl)=CCl

> <BIOSOLVEIT.LOGP>
3.2848

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
333.166

> <BIOSOLVEIT.TPSA>
64.99

$$$$
m_1458bbb____6166128____11985920
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
93

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.634

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
11985920

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC=C(Cl)Cl

> <BIOSOLVEIT.LOGP>
3.2848

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
333.166

> <BIOSOLVEIT.TPSA>
64.99

$$$$
m_1458bbb____6166128____486282
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
94

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.634

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
486282

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC=CCl

> <BIOSOLVEIT.LOGP>
2.7183

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
298.721

> <BIOSOLVEIT.TPSA>
64.99

$$$$
m_1458bbb____6166128____23075288
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
95

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.634

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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23075288

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2.7139

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298.308

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64.99

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
96

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.634

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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16970750

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CC(F)C

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2.3238

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284.281

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
97

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.634

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
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> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
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[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

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9821000

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> <BIOSOLVEIT.LOGP>
1.8

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316.255

> <BIOSOLVEIT.TPSA>
82.06

$$$$
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
98

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.634

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
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> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
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> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
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> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
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2.3254

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
284.281

> <BIOSOLVEIT.TPSA>
64.99

$$$$
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 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
99

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.634

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
8624952

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]CCCI

> <BIOSOLVEIT.LOGP>
2.7909

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
392.183

> <BIOSOLVEIT.TPSA>
64.99

$$$$
m_1458bbb____6166128____483820
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M  END
> <BIOSOLVEIT.INFINISEE_RESULT_RANK>
100

> <BIOSOLVEIT.INFINISEE_SIMILARITY>
0.634

> <BIOSOLVEIT.INFINISEE_QUERY_NAME>
Untitled ACS Document 1996-1

> <BIOSOLVEIT.INFINISEE_QUERY_SMILES>
O=C(OC)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_SPACE>
REALSpace_36bn_2023-04

> <BIOSOLVEIT.INFINISEE_REACTION_NAME>
m_1458bbb

> <BIOSOLVEIT.INFINISEE_REAGENT1_NAME>
6166128

> <BIOSOLVEIT.INFINISEE_REAGENT1_SMILES>
[R1*]OC(=O)C=Cc1cc(OC)c(O)c(OC)c1

> <BIOSOLVEIT.INFINISEE_REAGENT2_NAME>
483820

> <BIOSOLVEIT.INFINISEE_REAGENT2_SMILES>
[R1*]C(C#N)C

> <BIOSOLVEIT.LOGP>
1.87788

> <BIOSOLVEIT.MOLECULAR_WEIGHT>
277.275

> <BIOSOLVEIT.TPSA>
88.78

$$$$
