mol1
stringlengths 6
108
| mol2
stringlengths 6
108
| sim
float64 0.5
0.95
|
|---|---|---|
CCCCCCCCCCCCCCCCCCCCC(=O)OC
|
CCCCCCCCCCCCCCC=CCCCCCCCC(=O)OC
| 0.869565
|
CCCCCCCCCCCCCCCCCCCCC(=O)OC
|
CCCCCCCCC=CCCCCCCCC(=O)OC
| 0.869565
|
CCCCCCCCCCCCCCCCCCCCC(=O)OC
|
CCCCC(=O)OC
| 0.894737
|
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O)c3o2)cc1OC
|
COc1cc(-c2cc(=O)c3c(O)cc(O)c(O)c3o2)ccc1O
| 0.923077
|
CCCCC(O)CCCCCCCCCCCCCCCCCCCC(=O)CCC
|
CCCCCCCCCCCCCCCCCC(=O)CCCC(O)CCCC
| 0.897959
|
C=C(CO)C(=O)OC1CC(C)=CC(OC(C)=O)CC2(C)OC2C2OC(=O)C(COC(C)=O)=C12
|
CC(=O)OCC1=C2C(OC(=O)C(C)C)CC(C)=CC(OC(C)=O)CC3(C)OC3C2OC1=O
| 0.864407
|
COc1cc2c(cc1OC)-c1c(O)c(OC)cc3c1C(C2)N(C)CC3
|
COc1cc2c(cc1OC)-c1c(O)c(O)cc3c1C(C2)N(C)CC3
| 0.925
|
COc1cc2c(cc1OC)-c1c(O)c(OC)cc3c1C(C2)N(C)CC3
|
COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1C(C2)N(C)CC3
| 0.85
|
COc1c(O)c(O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
|
COc1c(O)c(O)c(OC)c2c(=O)cc(-c3ccc(O)cc3)oc12
| 0.931507
|
CCCCCC=CCC1(OC(C)=O)C=CC(=O)C1=CC=CC(CCC(=O)OC)OC(C)=O
|
CCCCCC=CCC1(OC(C)=O)C=CC(=O)C1=CC=CC(O)CCC(=O)OC
| 0.904348
|
O=C(C=Cc1ccc(O)c(O)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1O
|
COc1ccc(C=CC(=O)c2ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c2O)cc1O
| 0.851852
|
C=C1C(=O)C23C(O)CC4C(C)(C(=O)O)CCCC4(C)C2CC(O)C1C3O
|
C=C1C(=O)C23C(O)CC4C(C)(CO)CCCC4(C)C2CC(O)C1C3O
| 0.850575
|
C=C(OC)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12
|
C=C1CC(OC(=O)C(C)=CC)C2C(=C)C(=O)OC2C2C(=C)C(O)CC12
| 0.87234
|
COc1cc(CC(=O)C(=O)O)ccc1O
|
COc1cc(CC(=O)O)ccc1O
| 0.862069
|
NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)O
|
CSCCC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O
| 0.863158
|
CC(C)C(=O)OC1CC(C)(O)C2(O)C3OC3C(C)(O)C2C2OC(=O)C(C)C12
|
CCC(C)C(=O)OC1CC(C)(O)C2(O)C3OC3C(C)(O)C2C2OC(=O)C(C)C12
| 0.901961
|
CCCCCCCCCCCC=CCCCCCCC(=O)O
|
CCCCCCCCC=CCCCCCCCCCCC=CCCC=CCCCC(=O)O
| 0.93617
|
CCCCCCCCCCCC=CCCCCCCC(=O)O
|
CCCCCCC=CCCCCCCCCCCCCCC=CCCC=CCCCC(=O)O
| 0.93617
|
CCCCCCCCCCCC=CCCCCCCC(=O)O
|
CCCCCCCCCCCC=CCCC(=O)O
| 0.913043
|
CCCCCCC=CCCCCCCCCCC(=O)O
|
CCCCCCCCC=CCCCCCCCCCCC=CCCC=CCCCC(=O)O
| 0.93617
|
CCCCCCC=CCCCCCCCCCC(=O)O
|
CCCCCCC=CCCCCCCCCCCCCCC=CCCC=CCCCC(=O)O
| 0.93617
|
CCCCCCC=CCCCCCCCCCC(=O)O
|
CCCCCCCCCCCC=CCCC(=O)O
| 0.913043
|
CCCC(NC(=O)CCc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)O
|
CCCC(NC(=O)CCc1c(C)c2ccc(O)c(C)c2oc1=O)C(=O)O
| 0.871287
|
CC12C(=O)N(c3ccccc3C(=O)NCc3ccccc3)C(=O)N1CCc1c2[nH]c2ccccc12
|
CC12C(=O)N(c3ccccc3C(=O)NCc3ccccn3)C(=O)N1CCc1c2[nH]c2ccccc12
| 0.883333
|
CC12C(=O)N(c3ccccc3C(=O)NCc3ccccc3)C(=O)N1CCc1c2[nH]c2ccccc12
|
COCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O
| 0.87395
|
COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O
|
COc1c(O)cc2c(c1O)C1OC(COC(C)=O)C(O)C(O)C1OC2=O
| 0.857143
|
COc1ccc(C=CC(=O)c2ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c2O)cc1O
|
O=C(C=Cc1ccc(O)cc1)c1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1O
| 0.859813
|
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1C1OC(CO)C(O)C(O)C1O
|
COc1c(O)c(C2OC(CO)C(O)C(O)C2O)c2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
| 0.862385
|
CCCCCCCCCCCCCC=CCCCCCCCCCCCCCC
|
CCCCCC=CCC=CCC=CCCCCC
| 0.866667
|
O=c1c(O)c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)oc2cc(O)cc(O)c12
|
O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
| 0.854369
|
CCCCCCC=CCCCCCCCCCCCCCC=CCCC=CCCCC(=O)O
|
CCCCCCCCCCCC=CCCC(=O)O
| 0.893617
|
CCCCCCC=CCCCCCCCCCCCCCC=CCCC=CCCCC(=O)O
|
CCCCC=CCCCCCCCCCCCCCCCC(=O)O
| 0.893617
|
Cc1c(CCC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
|
Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCC(=O)NCC(=O)O)c(C)c3cc12
| 0.882353
|
C=C1OC2CC3(C)CCCC(=C)C3(O)CC2C1=C
|
C=C1C(=O)OC2CC3(C)CCCC(=C)C3(O)CC12
| 0.861111
|
CC(=O)OC1C(O)C(C)=C(CCC(C)=CCO)C2(C)CCCC(C)(C)C12
|
CC(=O)OC1C(C)=C(CCC(C)=CCO)C2(C)CCCC(C)(C)C2C1OC(C)=O
| 0.907216
|
COc1cc(C2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C)ccc1OCC(=O)O
|
COc1cc(C2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)ccc1OCC(=O)O
| 0.905109
|
CCCC=CC(Br)=CC(O)CCCCCCC=CC#CC#CCCC(=O)O
|
CCCC=CC(Br)=CCCCCCCCC=CC#CC#CCCC(=O)O
| 0.860215
|
COC(=O)C1C2C=CC3(CN(c4cccc(C)c4)C(=O)C13)O2
|
CCCCCOC(=O)C1C2C=CC3(CN(c4cccc(C)c4)C(=O)C13)O2
| 0.851852
|
COc1cc(-c2c3cnn(C(C)C)c3nc3c2oc2cc(O)ccc23)cc2c1OCCO2
|
COc1cc(-c2c3cnn(C)c3nc3c2oc2cc(O)ccc23)cc2c1OCCO2
| 0.892562
|
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OCC(O)C(O)C2O)cc1O
|
O=c1c(OC2OCC(O)C(O)C2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
| 0.854369
|
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(C(C)C)C(C)C)CCC32)C1
|
COC(=O)C=CC(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C
| 0.884956
|
COC(=O)C(=C1OC(=O)C(c2ccc(OC)cc2)=C1O)c1cc(Cl)c(OC)c(Cl)c1
|
COC(=O)C(=C1OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccc(OC)cc1
| 0.860465
|
CC(=O)OCC(Br)C1(C)CC=C2C(C1)C(O)CC1C2(C)CC(OC(C)=O)C2CC21C
|
CC(=O)OCC(Br)C1(C)CC=C2C(C1)C(O)CC1C2(C)CC(OC(C)=O)C2CC21CO
| 0.886957
|
CCCCC=CCCCCCCCCCCCCCCCC(=O)O
|
CCCCCCCCC=CCCCCCCCCCCC=CCCC=CCCCC(=O)O
| 0.893617
|
CCCCC=CCCCCCCCCCCCCCCCC(=O)O
|
CCCCCCCCCCCCCCCCCCCC=CCCCC(=O)O
| 0.913043
|
CCCCC=CCCCCCCCCCCCCCCCC(=O)O
|
CCCCCCCCCCCC=CCCC(=O)O
| 0.869565
|
CCC(C)C(NC(=O)Cc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O
|
Cc1c(CC(=O)NC(C(=O)O)C(C)C)c(=O)oc2cc3oc4c(c3cc12)CCCC4
| 0.915888
|
O=C(O)C=Cc1ccc2c(c1)OC(CO)C(c1ccc(O)c(O)c1)O2
|
COc1cc(C2Oc3ccc(C=CC(=O)O)cc3OC2CO)ccc1O
| 0.875
|
CCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC(=O)O
|
CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
| 0.851064
|
CCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC(=O)O
|
CCC(C)CCCCCCCCCCCC(=O)O
| 0.851064
|
CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2=O
|
CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2=O
| 0.905263
|
COC1CCC2(C)C3CCC4C(C)(CCC5C(C)(C)C(O)CCC45C)CC3=CCC2C1(C)C
|
COC1CCC2(C)C3CCC4C(=CCC5C(C)(C)C(OC(C)=O)CCC45C)CC3(C)CCC2C1(C)C
| 0.868687
|
COc1ccc(CN2COc3ccc4c(-c5ccccc5)cc(=O)oc4c3C2)cc1OC
|
COc1ccccc1CN1COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C1
| 0.872727
|
COc1ccc(COC2C(C3COC4(CCCCC4)O3)OC3OC4(CCCCC4)OC32)cc1
|
CCOc1ccc(COC2C(C3COC4(CCCCC4)O3)OC3OC4(CCCCC4)OC32)cc1
| 0.901961
|
CCCCCCCCCCCCCCCCCCCC=CCCCC(=O)O
|
CCCCCCCCCCCC=CCCC(=O)O
| 0.913043
|
CC(C)CCCCCCCCCCCCCCC(=O)OCC(O)CO
|
CC(C)CCCCCCCCCCCCCC=CCCCC(=O)OCC(O)CO
| 0.878788
|
ON=CCCCCCCCCCCCCc1cccnc1
|
ON=CCCCC=CCCCCCCCCc1cccnc1
| 0.941176
|
CCCC(O)CC(O)CCc1ccc(O)c(OC)c1
|
CCCC(O)CC(O)CCc1ccc(OC)c(O)c1
| 0.885714
|
CC(=O)N1CC2=C(C1=O)C(c1ccc(O)cc1)c1cn(CC(C)C)c3cccc(c13)N2
|
CC(=O)N1CC2=C(C1=O)C(c1cccnc1)c1cn(CC(C)C)c3cccc(c13)N2
| 0.868852
|
CCCCCCCCCCCCCCCCCCCC(O)CCCCCC(O)CCC
|
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCCCC
| 0.941176
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C1O
|
OCC1OC(OC2C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O
| 0.885246
|
COc1c(O)cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1O
|
COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)c(OC)c3o2)cc1O
| 0.857143
|
O=C(O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1OC1OC(CO)C(O)C(O)C1O
|
O=C(c1ccccc1)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1O
| 0.853659
|
COC(=O)c1cc2c(c(CC=C(C)C)c1)OC(C)(C)C=C2
|
COC1C(O)C(OC)C(O)C(OC(=O)c2cc3c(c(CC=C(C)C)c2)OC(C)(C)C=C3)C1O
| 0.851064
|
COc1cc(CC(C)=O)ccc1O
|
COc1cc(CC(=O)O)ccc1O
| 0.857143
|
CSCCC(NC(C)=O)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3
|
CSCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
| 0.867257
|
COc1cc(O)c2c(=O)cc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)oc2c1
|
COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(=O)cc(-c3ccc(OC)c(O)c3)oc2c1
| 0.892857
|
CC(C)C(C)C1CC1C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
|
CC(C)CC1CC1C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
| 0.86
|
CC(=O)OCC=C(C)CCC1=C(C)C(OC(C)=O)C(OC(C)=O)C2C(C)(C)CCCC12C
|
CC(=O)OC1C(C)=C(CCC(C)=CCO)C2(C)CCCC(C)(C)C2C1OC(C)=O
| 0.9
|
Cc1coc2cc3oc(=O)c(CC(=O)NC(CC(C)C)C(=O)O)c(C)c3cc12
|
CSCCC(NC(=O)Cc1c(C)c2cc3c(C)coc3cc2oc1=O)C(=O)O
| 0.854369
|
CC1C(O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)C=CC3=C(CO)CC12C
|
CC1=C2C=CC(C)(C)CC2C2(C)CCC3(C)C4CCC(O)C(C)C4(C)CCC3C2(C)C1
| 0.865979
|
COc1cc(-c2cc(=O)c3c(O)cc(O)c(O)c3o2)ccc1O
|
COc1cc(-c2cc(=O)c3c(O)cc(OC)c(O)c3o2)ccc1O
| 0.923077
|
CCCCCCCCC=CCCCCCCCCCCC=CCCC=CCCCC(=O)O
|
CCCCCCCCCCCC=CCCC(=O)O
| 0.893617
|
COc1c(-c2cc(O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c2)oc2cc(O)cc(O)c2c1=O
|
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C2O)cc(O)c1O
| 0.928571
|
COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(=O)cc(-c3ccc(OC)c(O)c3)oc2c1
|
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc1O
| 0.877193
|
C=C1C(=O)OC2CC(C)C3C(OC(C)=O)CC(O)C3(C)C(OC(=O)C(C)=CC)C12
|
C=C1C(=O)OC2CC(C)C3C(OC(C)=O)CC(O)C3(C)C(OC(C)=O)C12
| 0.92
|
Cn1nccc1C1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21
|
Cn1cc(C2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cn1
| 0.857143
|
O=C(CCCCCCCCCCCCCCc1ccc2c(c1)OCO2)C1=C(O)CCC(O)C1=O
|
O=C(CCCCCCCCCCCCc1ccc2c(c1)OCC2)C1=C(O)CCC(O)C1=O
| 0.865979
|
CC(=O)OC1CC=C(C)C2C(OC(C)=O)C3(O)C(C=C(C)CCC(OC(C)=O)C12C)OC(=O)C3C
|
C=C1CCC(OC(C)=O)C2(C)C(OC(C)=O)CCC(C)=CC3OC(=O)C(C)C3(O)C(OC(C)=O)C12
| 0.886792
|
COc1ccc(CN2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3ccccc3)C2=O)cc1
|
COc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(Cc4ccco4)CC(=O)N32)cc1
| 0.864407
|
COc1ccc(CN2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3ccccc3)C2=O)cc1
|
COc1ccc(CN2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3C)C2=O)cc1
| 0.882883
|
COc1cc(-c2oc3c(C)c(O)c(OC)c(O)c3c(=O)c2OC)ccc1O
|
COc1cc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)ccc1O
| 0.891566
|
O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
|
COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc1
| 0.867925
|
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