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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 | 0 | 0 | null | null | 0 | 0 | null | null | 0 | null | null | null |
CCCN1CCC[C@@H](c2cccc(O)c2)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCC(CC)C(C)CCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H]1C(=O)N=C2Nc3cccc(Cl)c3CN21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=CCCCC=O | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 |
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 | 0 | 0 | null | 0 | null | 1 | null | 0 | 0 | 1 | 1 | null |
N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
c1ccc2c(c1)ccc1c3ccccc3ccc21 | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 |
O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cn1sc(Cl)cc1=O | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CCCCCCCC1CCC(=O)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)COc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | 0 | null | null | 1 | null | null | null | 1 | null | null | 1 | null |
COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C | 0 | 0 | 1 | 0 | 0 | 0 | null | 1 | 0 | 0 | 1 | 0 |
Cc1cc(=O)[nH]o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCCc1c[nH]c2ccccc12 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1ccsc1/C=C/C1=NCCCN1C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | 0 |
CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21 | 0 | null | 0 | 0 | 1 | 0 | null | null | 0 | null | 1 | null |
CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl | 0 | 0 | null | 1 | null | 1 | null | null | 0 | null | 1 | null |
CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12 | 0 | null | null | 1 | null | null | null | 0 | null | 1 | 1 | null |
COc1cc(/C=C/c2ccccc2)oc(=O)c1 | null | 0 | null | null | 1 | 0 | 0 | null | 1 | 0 | null | 0 |
CCCCCCCCCCC(CO)CCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)C(=S)[S-] | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 1 | 0 | 0 |
CC(C)(C)c1cccc(C(C)(C)C)c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC1OC[C@@H](O)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | null |
Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1 | 1 | 1 | 0 | null | 1 | null | 0 | null | 0 | 0 | 0 | 0 |
c1ccc2c(c1)CCc1ccccc1N2 | 0 | 0 | 1 | 0 | 1 | null | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)c1cc(Cl)ccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1c(Cl)cccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cccc(Cl)c1Cl | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc(Cl)cc1Cl | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1C=CC(=O)N1 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 1 | null | null |
O=Cc1c(Cl)cccc1Cl | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=Cc1ccc(Cl)c(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | null |
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 | 0 | 0 | 0 | null | 0 | null | 0 | null | 0 | null | null | null |
C=CC(=O)NCOCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
O=C1c2ccccc2CN2C(=O)c3ccccc3CN12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
ClCCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCCCCBr | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1nccnc1NS(=O)(=O)c1ccc(N)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCOc1ccc2nc(NC(=O)OC)sc2c1 | 0 | 0 | 1 | null | 1 | 0 | 0 | null | 1 | null | 1 | 1 |
CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 | 0 | 0 | null | null | 0 | 0 | null | null | 0 | null | null | 0 |
O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CCCCCCCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Cl)c1ccc(F)c(Cl)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(Cl)c1c(Cl)cccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCOC(=O)CCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CCCCC1CCCCC(=O)O1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CC=C(C)C(=O)OCCC(C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C\CCOC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCOC(=O)CCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null |
O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1 | 0 | null | null | 0 | null | null | 0 | null | 0 | 1 | 1 | null |
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21 | 0 | 0 | 0 | null | null | 0 | null | 0 | null | 0 | null | 0 |
CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 0 | null | 1 | null | null | 0 | null | null | 0 | 1 | 1 | null |
CCOC(=O)c1cnc2cc(OCC(C)C)c(OCC(C)C)cc2c1O | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1 | 0 | null | 0 | null | null | 0 | null | 1 | 0 | 0 | 1 | null |
O=c1cc(O)c(Cl)c[nH]1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 | 0 | null | 0 | null | null | null | null | null | null | null | null | null |
CCCCCc1ccc(C)cc1O | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 1 | 0 |
CCCOC(=O)c1ccccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCCCCSC#N | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CC1(C)[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)[C@H]1/C=C1\CCSC1=O | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | null | null | null |
CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCCCCCN1CCCCCC1=O | 0 | 0 | 0 | null | 0 | 0 | null | null | null | null | null | null |
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cl[Sn](Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCc1ccc(S(N)(=O)=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC(CC2CCC(N)C(C)C2)CCC1N | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(O)(P(=O)([O-])O)P(=O)([O-])O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[Si]=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[Si](C)(OC)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |