mol1
stringlengths 6
108
| mol2
stringlengths 6
108
| sim
float64 0.5
0.95
|
|---|---|---|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc2c(c3c1C(=O)CC(c1ccccc1)O3)C1C(O2)C1(C)C
| 0.516129
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(OC)c2c(c1)OC(c1ccc(O)c(OC)c1)CC2
| 0.551724
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1ccc(C2CCc3c(O)cc(O)cc3O2)cc1OC
| 0.55814
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(CC2COC(c3ccc(OC(C)=O)c(OC)c3)C2COC(C)=O)ccc1OC(C)=O
| 0.5
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(C2COCOC2c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
| 0.551724
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
| 0.505263
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(C2OCC3C(=O)OCC32)ccc1OC(C)=O
| 0.533333
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(C2c3cc(OC(C)=O)c(OC)cc3C(OC(C)=O)C3COCC23)ccc1OC(C)=O
| 0.516129
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1ccc2c(c1C=CC(C)(C)O)OC(c1ccccc1)CC2=O
| 0.516129
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1ccc(C2OCC3C(c4ccc(OC(C)=O)c(OC)c4)OCC23)cc1OC
| 0.578313
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc2c(c(O)c1C)C(=O)CC(c1ccccc1)O2
| 0.522727
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(C2CCc3ccc(OC)c(OC)c3O2)cc(O)c1OC
| 0.528736
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1c(O)c(OC)c2c(c1OC)OC(c1ccccc1)CC2=O
| 0.541176
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(OC)c(CC=C(C)C)c2c1C=CC(c1ccccc1)O2
| 0.505495
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1ccc(C2CCc3ccc(O)c(C)c3O2)cc1O
| 0.534884
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1ccc2c(c1O)OC(c1cc(OC)c(OC)c(OC)c1)CC2
| 0.541176
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1ccc(C2Oc3c(ccc(OC)c3OC)CC2OC(C)=O)cc1OC
| 0.505495
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1ccc2c(c1)OC(c1ccccc1)CC2
| 0.567901
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1ccc(C2CCc3ccccc3O2)cc1O
| 0.541176
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
CC(=O)Oc1ccc(C2CCCC(=O)O2)cc1
| 0.54321
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2
| 0.54321
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1c(O)cc2c(c1C)OC(c1ccc(O)cc1)CC2
| 0.517647
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(OC)c2c(c1)OC(c1ccc(O)cc1O)CC2
| 0.5
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1c(O)c2c(c(O)c1OC)C(=O)CC(c1ccccc1)O2
| 0.52381
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(NC(=O)c2ccc(OC(C)=O)c(OC)c2)c(C(=O)O)cc1OC
| 0.517647
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(OC)c2c(c1)OC(c1ccc(O)cc1OC)CC2
| 0.505747
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)CC2
| 0.517647
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
C=C(C)C1Cc2c(OC)cc(CCc3ccccc3)cc2O1
| 0.5
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1c(C)c(O)c(C)c2c1C(=O)CC(c1ccccc1)O2
| 0.505747
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1c(Cl)cc2c(c1Cl)OC(c1ccccc1)CC2=O
| 0.511628
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(C2C(C)C(C)C2c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
| 0.571429
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(C=C2N=C(C)OC2=O)ccc1OC(C)=O
| 0.5
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc2c(cc1OC)C(c1ccccc1)N(C(C)=O)CC2
| 0.511628
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc2c(cc1Br)C(=O)CC(c1ccccc1)O2
| 0.52381
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1ccc(C2CCc3c(OC)cc(OC)cc3O2)c(OC)c1
| 0.506024
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cccc2c1C(=O)CC(c1ccccc1)O2
| 0.512195
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(C2CCc3cc(OC)c(OC)cc3O2)ccc1O
| 0.5
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(C=CC(=O)O)ccc1OC(C)=O
| 0.506329
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
Oc1ccc2c(c1)OC(c1ccccc1)CC2
| 0.512821
|
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
|
COc1cc(C(=O)O)ccc1OC(C)=O
| 0.540541
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(C)c(OC(C)=O)c(Br)c2c1CCC(c1ccccc1)O2
| 0.804348
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(C)c(OC(C)=O)cc2c1CCC(c1ccccc1)O2
| 0.725275
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(OC(C)=O)cc2c1CCC(c1ccccc1)O2
| 0.696629
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(OC(C)=O)c2c(c1Cl)OC(c1ccccc1)CC2=O
| 0.652174
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc2oc(-c3c(O)cc(O)c(C)c3OC)cc2c2c1CCC(c1ccccc1)O2
| 0.58
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc2oc(C(=O)O)cc2c2c1CCC(c1ccccc1)O2
| 0.630435
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c(-c2cc3c4c(c(OC)cc3o2)CCC(c2ccccc2)O4)c(OC)c1C
| 0.58
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c(C=Cc2c(OC)cc(OC)c3c2OC(c2ccccc2)CC3)c(OC)c1C
| 0.597938
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c(CCc2c(OC)cc(OC)c3c2OC(c2ccccc2)CC3)c(OC)c1C
| 0.597938
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c(-c2cc3c(OC)c(C)c(O)cc3o2)c2c1CCC(c1ccccc1)O2
| 0.58
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(C(=O)CCc2c(O)c(C)c3c(c2OC)CCC(c2ccc(C)cc2)O3)ccc1O
| 0.533333
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c(C=O)c2c1CCC(c1ccccc1)O2
| 0.636364
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(OC)c(C=Cc2c(OC)cc(OC)c3c2OC(c2ccccc2)CC3)c(OC)c1C
| 0.608696
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(OC)c(CCc2c(OC)cc(OC)c3c2OC(c2ccccc2)CC3)c(OC)c1C
| 0.608696
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(C2Oc3c(C)c4c(c(OC)c3CC2O)CCC(c2ccc(O)cc2)O4)cc(OC)c1O
| 0.55102
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc2oc(C3=C(C)C(=O)C(C)(C)C3=O)cc2c2c1CCC(c1ccccc1)O2
| 0.54
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(Cl)cc2c(c1Cl)OC(c1ccccc1)CC2=O
| 0.635294
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c(C)c2c1CCC(c1ccccc1)O2
| 0.635294
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc2oc(C3C(C)C(O)C(C)(C)C3O)cc2c2c1CCC(c1ccccc1)O2
| 0.55102
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc2c(c3c1CCC(c1ccccc1)O3)C1CC(c3ccccc3)Oc3cc(O)c(C)c(c31)O2
| 0.54
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc2c(c3c1CCC(c1ccccc1)O3)C1CC(c3ccccc3)Oc3cc(O)cc(c31)O2
| 0.556701
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
| 0.553191
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc2c(c3c1C(=O)CC(c1ccccc1)O3)C1C(O2)OC(C)(C)C1OC(C)=O
| 0.5
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc2c(c3c1C(=O)CC(c1ccccc1)O3)C(OC(C)=O)C(OC(C)=O)C(C)(C)O2
| 0.509804
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc2c(c(OC)c1C)CCC(c1ccccc1)O2
| 0.619048
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(OCC=C(C)C)cc(O)c2c1OC(c1ccccc1)CC2=O
| 0.520833
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c2c(c1C1CCCN1)OC(c1ccc(O)cc1)CC2
| 0.510638
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(C)c2c(c(O)c1C=O)C(=O)CC(c1ccccc1)O2
| 0.527473
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(C)c(O)c(C=O)c2c1C(O)CC(c1ccccc1)O2
| 0.527473
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c(OC)c2c1C(=O)CC(c1ccccc1)O2
| 0.551724
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(O)c2c(c(O)c1OC)C(=O)CC(c1ccccc1)O2
| 0.578313
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(O)c(OC)c2c(c1OC)OC(c1ccccc1)CC2=O
| 0.571429
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
CCOC1CC(c2ccccc2)Oc2c(C)c(O)c(C=O)c(OC)c21
| 0.5
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c2c(c1OC)OC(c1ccccc1)CC2=O
| 0.55814
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(Cc2ccccc2O)c(O)c2c(c1Cc1ccccc1O)OC(c1ccccc1)CC2=O
| 0.510638
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(C2CC(=O)c3c(O)c(C)c(OC(C)=O)c(C)c3O2)ccc1OC(C)=O
| 0.5
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(C)c(OC)c2c(c1C=O)OC(c1ccccc1)CC2O
| 0.539326
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(C)c(O)c(C=O)c2c1C(OC)CC(c1ccccc1)O2
| 0.521739
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(OC)c2c(c1)OC(c1ccccc1)CC2
| 0.585366
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(C)c(O)c(C)c2c1C(=O)CC(c1ccccc1)O2
| 0.55814
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(C=O)c(O)c(C)c2c1C(O)CC(c1ccccc1)O2
| 0.527473
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(C2CC(=O)c3c(OC(C)=O)c(C)c(OC(C)=O)c(C)c3O2)ccc1OC(C)=O
| 0.510638
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(C)c(O)c(C=O)c2c1C(=O)CC(c1ccccc1)O2
| 0.527473
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(Cl)ccc2c1C(=O)CC(c1ccccc1)O2
| 0.571429
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1ccc(C2CC(=O)c3c(OC)c(Cl)c(OC)c(Cl)c3O2)cc1
| 0.564706
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1c(O)cc2c(c1C)OC(c1ccc(O)cc1)CC2
| 0.547619
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1ccc(C2CC(=O)c3c(OC)c(Cl)c(OC)c(Cl)c3O2)cc1Cl
| 0.516854
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
CC(=O)Oc1ccc(C2CCCC(=O)O2)cc1
| 0.55
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(C2CCc3ccc(OC)c(OC)c3O2)cc(O)c1OC
| 0.511628
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1ccc2c(c1O)OC(c1cc(OC)c(OC)c(OC)c1)CC2
| 0.52381
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c2c(c1O)OC(c1ccccc1)CC2=O
| 0.517647
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c2c(c1C)OC(c1ccccc1)CC2=O
| 0.511628
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(OC)c2c(c1O)C(=O)CC(c1ccccc1)O2
| 0.517647
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1ccc2c(c1)OC(c1ccccc1)CC2
| 0.55
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2
| 0.525
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(OC)c2c(c1C)OC(c1ccccc1)CC2=O
| 0.5
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)cc2c1CCC(c1ccc(O)cc1)O2
| 0.512195
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)CC2
| 0.5
|
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
|
CC(=O)Oc1ccc(C2CCC=C(C#N)O2)cc1
| 0.5
|
C=C(c1cc(C=CC)ccc1O)c1cc(-c2cc3cc(C=CC)ccc3o2)c(OC)cc1O
|
CC=Cc1ccc2oc(-c3ccc(O)cc3OC)cc2c1
| 0.808989
|
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