Mestranol_Similarity/medium.csv

smiles,score
COc1cc2c(cc1NC=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0.5405405405405406
C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C[C@H](CO)[C@@H]2O,0.5135344160866202
COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)C1,0.675438596491228
COC(=O)C[C@@H]1[C@@H]2CCc3cc(OC)ccc3[C@@H]2CC[C@]1(C)C(=O)OC,0.502838605028386
COc1cc2c(cc1O)CCC1C2CCC2(C)C(=O)CCC12,0.6119554204660587
CC[C@H]1CC[NH2+][C@@H]([C@]2(O)CCc3ccc(OC)cc32)C1,0.5131440588853837
C#CCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C,0.5384615384615384
COc1ccc2c(c1)[C@@](O)(C1CCC(C)CC1)CC2,0.5271317829457364
C[C@@]12CCCC1C1CCC3=CC(=O)C=C[C@]3(C)C1CC2,0.5857923497267759
C[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CCC2=O,0.5212121212121212
CCC[NH2+][C@@H](CC)[C@H]1CCCc2cc(OC)ccc21,0.5604519774011298
COc1ccc2c(c1)[C@H](O)[C@@H]([C@@H]1CCCC[NH2+]1)CC2,0.5087719298245614
COc1ccc2c(c1)[C@H](N)[C@H]([NH+]1CCCC(C)(C)C1)CC2,0.5268490374873354
CC[C@H]1CCCC[C@H]1[C@@H](Cc1cccc(OC)c1)C(=O)[O-],0.5268490374873354
CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,0.7132867132867133
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CC(=O)c1ccc2c(c1)CC[C@H]1[C@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C,0.5763688760806915
COc1ccc2c(c1)[C@]([NH3+])([C@@H]1CCC[C@H](C)C1)CCC2,0.5307855626326964
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(O)[C@@H](O)CC[C@@H]12,0.6048565121412803
C[C@]12CCC3=C4CCC(=O)C=C4C=C[C@H]3[C@@H]1CC[C@@H]2O,0.5487674169346195
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COc1ccc2c(c1)[C@](N)([C@H]1CC[C@@H](C)[C@@H](C)C1)CC2,0.5131440588853837
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CC[C@H]1CCC[C@@H]([C@]2(N)CCc3ccc(OC)cc32)C1,0.5307855626326964
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CC(C)(C)OCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12,0.517829457364341
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COc1ccc2c(c1)CCC[C@@H]2[NH2+][C@@H]1CCCCC1(C)C,0.5631469979296067
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CC[NH2+][C@H](CC)[C@@H]1CCCc2cc(OC)ccc21,0.5407925407925407
C#CC(O)C12CCCC=C1CCC1C3CCC(=O)C3(C)CCC12,0.5004566210045662
C#CC1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CCC21C,0.5752380952380952
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CCC1CCC([C@]2(O)CCc3ccc(OC)cc32)CC1,0.5147679324894514
C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](O)[C@H]3[C@@H]1CC[C@@H]2O,0.5911949685534591
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CC[C@@H]1CC[C@@](C#N)([C@]2(O)CCc3ccc(OC)cc32)C1,0.5045045045045045
C[C@]12CC[C@@H]3c4cccc(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O,0.6374859708193041
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCCC4)[C@H]3CC[C@@]21C,0.5851619644723093
CC1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12,0.5490196078431372
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43CBr)[C@@H]1CCC2=O,0.5380116959064327
C=C1CC[C@H]2[C@@H]3CCc4cc(NC=O)c(OC)cc4[C@H]3CC[C@]12C,0.5405405405405406
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cccc(F)c1,0.5333333333333333
C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@H]2O,0.7132867132867133
COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0.5262222222222221
COc1ccc2c(c1)[C@](O)([C@@]1(C#N)CCC[C@@H](C)C1)CC2,0.5045045045045045
COc1ccc2c(c1)[C@](O)([C@@H]1C[C@@H](C)CC[NH2+]1)CC2,0.5148514851485149
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3C)C[C@@]21C,0.5009345794392523
C[C@]12C=C(O)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,0.562795089707271
CC[C@H]1CCC[C@H]([C@]2([NH3+])CCc3ccc(OC)cc32)C1,0.5307855626326964
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,0.6813880126182965
CC[C@H]1CCC[NH+]1[C@@H]1CCc2ccc(OC)cc2[C@@H]1O,0.5189873417721519
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C,0.6485507246376812
C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2,0.6738351254480286
COc1ccc2c(c1)[C@H]([NH2+][C@H]1CCCC[C@@H]1C)CCC2,0.5015673981191222
COc1ccc2c(c1)[C@H](O)[C@H]([NH+]1CCOC(C)(C)C1)CC2,0.5100401606425702
C[C@]12CC[C@@H]3c4ccc(I)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,0.7132867132867133
COc1ccc2c(c1)[C@H](N)[C@H]([NH+]1CCCC1(C)C)CC2,0.5073375262054507
Cc1ccc2c(c1)CCC[NH+]2[C@H]1CCC(C)(C)[C@@H]1O,0.5148514851485149
C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C[C@@H](O)[C@H]2O,0.5911949685534591
COc1cccc(C[C@H]2[NH2+]CC[C@@]3(O)CCCC[C@H]23)c1,0.5073375262054507
CCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0.5054945054945055
Cn1cc([C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)nn1,0.625
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3C1CC[C@@H]2O,0.7132867132867133
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,0.6429980276134122
COc1ccc2c(c1)[C@H](O)[C@H]([NH+]1CCC[C@H](C)C1)CC2,0.5131440588853837
C[C@]12CC[C@@H]3c4cc(N)c(O)cc4CC[C@H]3[C@@H]1CCC2=O,0.5212121212121212
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1,0.5607171964140178
COc1cc2c(cc1Br)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0.6792452830188679
CCO[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21,0.5259259259259259
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CNc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12,0.5911949685534591
CC[C@H]1CCCC[NH+]1[C@@H]1Cc2ccc(OC)cc2[C@@H]1O,0.5131440588853837
COc1ccc2c(c1)[C@H]([NH+]1CCC[C@H](C)[C@H]1CN)CC2,0.5131440588853837
C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,0.6686217008797654
COc1ccc2c(c1)CCC[C@@H]2[NH2+][C@@H]1CCCC1(C)C,0.5732899022801303
C#CC1=C[C@]2(C#C)CC[NH2+][C@@H]([C@H]3CCc4ccc(OC)cc4C3)[C@@H]2C1,0.606060606060606
COc1ccc2c(c1)CCN1[C@@H]3CCC(=O)N3CC[C@H]21,0.5089379600420609
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccccc1,0.6288065843621399
C=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0.5378151260504201
COc1ccc2c(c1)[C@](O)([C@H]1C[C@@H](C)CC[NH2+]1)CC2,0.5148514851485149
COc1ccc2c(c1)[C@H]([NH2+][C@H]1CCC[C@@H](C)[C@H]1C)CCC2,0.5045045045045045
Cc1ccc2c(c1)CCCN2[C@H]1CCC(C)(C)[C@@H]1O,0.5148514851485149
CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,0.5911949685534591
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](CC(C)C)C[C@@H]12,0.5188834154351396
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,0.5178743961352656
COC1=CCC2=C(C1)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0.60790273556231
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Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@@H]12,0.6408602150537634
COc1ccc2c(c1)CCC[C@H]2[NH2+][C@H]1CCCC1(C)C,0.5732899022801303
CSc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccc1,0.5196850393700787
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CC1C[C@H](C)C2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)O1,0.5957446808510638
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C#C[C@]12CCCC[C@H]1[C@H]([C@@H]1CCc3ccc(OC)cc3C1)[NH2+]CC2,0.6037037037037036
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COC[C@@H]1C[C@@H]2[C@H](CCC3C(O)CC[C@H]32)c2ccc(O)cc21,0.5271317829457364
C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2O,0.5054945054945055
CC/C=C/c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0.5872576177285318
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CC[C@@H]1CCC[C@H]([C@]2(N)CCc3ccc(OC)cc32)C1,0.5307855626326964
COc1ccc(C[C@H]2[NH2+]CC[C@@]3(O)CCCC[C@H]23)c(OC)c1,0.5178743961352656
COc1ccc2c(c1)[C@@H]([NH2+][C@H]1CCCCC1(C)C)CCC2,0.5156092648539778
COc1ccc2c(c1)C[C@@H]([C@@]1(O)CCCC[C@H]1C)CC2,0.6308724832214765
COc1cc2c(cc1S)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0.6792452830188679
CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,0.5842696629213483
COc1ccc2c(c1)C[C@H]([C@@]1(O)CCCC[C@H]1C)CC2,0.6308724832214765