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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 | 0 | null | 0 | null | null | 0 | null | null | 1 | null | null | 1 |
CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 1 | 1 | null | null | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C | 1 | 1 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1 | 0 | 0 | 1 | null | null | null | 0 | 0 | 0 | 0 | null | 1 |
Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 |
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 | null | null | 0 | null | 1 | 0 | 1 | null | null | null | null | 1 |
Cc1oc(C)c(C(=O)Nc2ccccc2)c1C | 0 | 0 | 1 | 1 | null | 0 | null | 1 | 0 | 0 | 1 | 0 |
c1ccc([Hg]c2ccccc2)cc1 | 0 | 0 | null | null | null | 0 | null | null | 1 | 0 | 1 | null |
C[N+](C)(C)CC(O)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 | 0 | 0 | 0 | null | null | 0 | 1 | null | 0 | 0 | null | 0 |
C=C(C)C(=O)NCCCN(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC1C(=O)NC(=O)N1CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
O=P(Cl)(Oc1ccccc1)Oc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCC(CCCCCC)C(=O)O | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | null | null |
Oc1ccc(Cc2ccccc2O)cc1 | 0 | 0 | null | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 |
CC[C@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | null | null | 0 | null | null | 0 | 0 | null | 0 |
CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(CO)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CN)CC(C)(C)CCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)OC(=O)c1ccc(O)cc1 | 0 | 0 | null | null | 1 | 1 | 0 | null | 0 | 0 | 1 | 0 |
C=Cc1ccc(OC(C)=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C)CC(C)(N)C#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C.O=C(O)CCC(=O)O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])c1ccc2cc(O)ccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=S)[S-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CC1(C)C(=O)N(Br)C(=O)N1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[SnH2+2] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C1=CCC([Ti+2]C2=CC=CC2)=C1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Nc1ccc(N)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Nc1cccc(N)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1cccc(N)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
c1ccc(Nc2ccc3ccccc3c2)cc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 |
CC1=NN(c2ccccc2)C(=O)C1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
N=C(N)NC(=O)c1nc(Cl)c(N)nc1N | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 |
Nc1ccc(N)cc1 | 0 | 0 | 1 | null | null | null | 0 | 1 | 1 | 0 | 1 | 0 |
CC1=CC[C@H]2C[C@@H]1C2(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCOCCOS(=O)(=O)[O-] | 0 | 0 | 0 | null | null | 0 | null | null | 0 | 0 | 0 | null |
CCCCCCCCCCCCCCCCCCOCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(=O)c2ccccc2C1=O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCC | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
COC(=O)C(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CCC=C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCNc1nc(NC(C)C)nc(SC)n1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)CNC(=NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1 | 0 | null | 1 | null | 1 | null | null | null | null | null | null | null |
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1OC[C@H](Cc2cccc(O)c2)[C@H]1Cc1cccc(O)c1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C)(C)c1ccc(N)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCc1ccc(N)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 | 0 | null | null | null | 0 | null | null | null | null | null | 1 | 1 |
CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 | 0 | null | 0 | null | 0 | 0 | 1 | null | 0 | 0 | null | 0 |
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 |
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | 0 | 0 | 1 | null | null | 0 | 0 | 1 | 0 | null | 0 | 0 |
C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O | 1 | 0 | 0 | null | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C)COC(=O)C=Cc1ccccc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(C=Cc1ccccc1)OCC=Cc1ccccc1 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 |
C=CC(Cl)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccccc1Cc1ccccc1O | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 1 | 0 |
CCC(=O)Nc1ccc(Cl)c(Cl)c1 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
NC12CC3CC(CC(C3)C1)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 1 | null | 1 | 0 | 0 | 1 | 1 |
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC | 0 | 0 | 0 | 1 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 |
Fc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(O)C1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC1(C)C2CCC(C2)C1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(Nc2ccccc2C(=O)O)c1C | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(O)c2ccccc2c1O | null | null | null | null | null | null | null | null | null | 1 | null | null |
COC(=O)N(C(=O)N1CO[C@@]2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1 | 0 | null | 0 | 1 | null | null | null | null | 0 | null | 1 | null |
C[N+](C)(C)CCCCCC[N+](C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)C1(O)c2ccccc2-c2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
Cc1c(C(=O)c2cnn(C)c2O)ccc(S(C)(=O)=O)c1C1=NOCC1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)c1ccc(CCC=O)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C1CC(COCC2CO2)CCC1COCC1CO1 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 |
COC(=O)CCCCCCCCC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=[Se]([O-])[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 |
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | 0 |
COC(=O)CCCCCCCC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOC(=S)[S-] | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 |
CCCCN(CCCC)C(=S)[S-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-] | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | 0 |
O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 | 0 | 0 | 0 | null | 1 | null | 0 | null | 0 | null | 0 | 0 |
COc1ccc(-c2cc(=S)ss2)cc1 | 0 | 0 | null | null | null | 0 | 0 | 1 | 0 | 1 | null | 0 |
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