smiles
stringlengths 2
342
| NR-AR
float64 0
1
⌀ | NR-AR-LBD
float64 0
1
⌀ | NR-AhR
float64 0
1
⌀ | NR-Aromatase
float64 0
1
⌀ | NR-ER
float64 0
1
⌀ | NR-ER-LBD
float64 0
1
⌀ | NR-PPAR-gamma
float64 0
1
⌀ | SR-ARE
float64 0
1
⌀ | SR-ATAD5
float64 0
1
⌀ | SR-HSE
float64 0
1
⌀ | SR-MMP
float64 0
1
⌀ | SR-p53
float64 0
1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCO[Si](CCC1CCC2OC2C1)(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)c1ccc(N(C)C)cc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C(=O)OCCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCC=Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCc1ccccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCNc1cccc(C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(Oc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#Cc1ccccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ON=C1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccccc1C(=O)OCc1ccccc1 | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
COc1ccccc1NC(=O)c1cc2ccccc2cc1O | 0 | 0 | 1 | 1 | null | 0 | null | null | 0 | null | null | null |
O=C(Oc1ccccc1)c1ccc2ccccc2c1O | 0 | 0 | null | null | null | 0 | 0 | 0 | 1 | 0 | null | 0 |
COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1 | null | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | 0 | 1 | null |
CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1ccc(OC)c(OC)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(=O)/C=C/C1C(C)=CCCC1(C)C | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1ccc2ccccc2o1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(N)c(C)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | 0 | null | null | 0 | 0 | null | null | null | 1 | null | 1 | 1 |
CC(=O)OCCC(C)CC(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[Co+2] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 |
CCCCCCCCCCCC(=O)OCC(O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O | 0 | null | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 |
CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2] | 0 | null | null | null | null | 1 | null | null | 1 | 1 | null | 0 |
CCCC[n+]1cccc(C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=C1c2ccccc2C(=O)c2cc(Cl)ccc21 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1nc2ccccc2s1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#Cc1c2ccccc2cc2ccccc12 | 0 | null | null | null | null | null | null | null | 0 | null | 1 | 1 |
O=CC=C(c1ccccc1)c1ccccc1 | 0 | 0 | null | null | 0 | 0 | null | 1 | 0 | null | 1 | null |
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1 | 0 | null | 0 | null | 0 | null | 0 | 0 | 1 | null | null | null |
CCC1(c2cnc[nH]2)Cc2ccccc2C1 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
CCCn1cc[n+](C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 | 0 | 0 | 0 | 1 | null | 0 | 0 | null | null | 0 | 0 | 0 |
CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 1 | null | null |
C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)[O-] | 1 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)c1ccc(C(C)=O)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)c1ccncc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | 0 | null | 0 | null | null | 0 | null | null | null | null | null | null |
CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl | 0 | null | 0 | null | null | null | null | 1 | 0 | 1 | null | null |
O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 |
C=C(C#N)C(=O)OCC | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)C1(c2ccc3c(c2)OC[C@H](Cc2ccc(-c4ccccc4)cc2)[C@H]3O)CCCC1 | 0 | 0 | 0 | 0 | null | null | null | 1 | 0 | null | 0 | null |
Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O | 0 | 0 | 0 | null | 0 | 0 | 1 | 1 | 0 | 0 | null | null |
Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c2c1CCC2 | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)N1C(=O)C(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21 | 0 | null | 1 | null | null | 0 | null | null | 0 | null | null | 1 |
NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1 | 0 | 0 | null | null | 1 | 0 | null | 1 | 0 | 0 | 0 | 0 |
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)C42OO3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4 | null | null | null | null | null | null | null | null | null | 0 | null | null |
O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)C(Br)C(=O)NC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CN1CCC[C@H]1c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=CCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | null | null |
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F | 0 | 0 | 0 | 1 | 0 | 0 | null | 1 | null | 0 | 0 | 1 |
O=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
C=C(C)C1CC=C(C)C(=O)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccccc1S | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
O=C1CCCCC1C1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-] | 1 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)C1CC(C(C)C)CC=C1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CCOC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1cc(CCC(C)=O)ccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N[C@H](C(=O)O)c1ccc(O)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 | 0 | 0 | null | null | null | 0 | null | null | null | null | null | null |
O=C(O)c1ccc(O)c(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 | 0 | null | 1 | null | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 1 | 1 | 0 | 0 | null | 0 | null | 1 | 0 | 0 | 0 | null |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 |
NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)C2CCC3C2)c1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
O=C(CCCl)NCc1ccccc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccc(/C=C/C(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)CCCC(C)NCCC(C)C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCCCCCCCn1cc[n+](C)c1 | 0 | null | 0 | 1 | null | null | null | 1 | 0 | 0 | 1 | null |
O=S(=O)([O-])CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C1CCCCCCCCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Subsets and Splits