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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=O)c1cc(Cl)ccc1OC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=c1c(-c2ccccc2)c1-c1ccccc1 | 0 | null | 0 | null | 0 | 0 | 1 | null | null | null | 1 | 1 |
O=C(OCc1ccccc1)c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1 | 0 | null | 0 | null | 0 | 0 | null | 1 | 0 | 0 | 1 | 0 |
O=C(O)c1ccc[n+]([O-])c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
OC1OC[C@@H](O)[C@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NC(=O)CCCCC1CCSS1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(C)CO | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COC(=O)CC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCc1ccc(CC)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC1CCC(CO)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OCCN(CC)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | null | 0 |
O=P([O-])([O-])OC[C@@]1(O)O[C@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 1 | null | 0 | null | 0 | null | 0 | 0 |
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OC[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | null | 0 | 1 |
CCC(=O)O.CCC(=O)O.O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])CC(S)CS | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | 0 | null | 0 | null | null | 0 | 0 | null | null | 0 | 1 | null |
CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-] | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Clc1cc(Cl)c(Cl)c(Cl)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | 0 |
CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccccc1OP(=O)(O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1c2c(cc3c1OCO3)CCN(C)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C | 1 | 1 | 0 | 0 | null | 0 | null | null | 0 | 0 | null | 0 |
NC(=O)OCCCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)C(O)CN)OC[C@]1(C)O | 1 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1 | 0 | null | 0 | 0 | null | 0 | null | null | 0 | null | 0 | 0 |
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)NCCC[Si](OCC)(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCO[Si](CC(C)C)(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 |
Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | null | 0 | null |
O=[N+]([O-])C(Br)(CO)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 |
OCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(Br)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
BrCc1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
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)COC(=O)c1ccncc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)/C=C/C=C1/C2CCC(C2)C1(C)C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC1(C)OC(=O)Nc2ccc(Br)cc21 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(O)Cn1cnnn1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=Cc1ccc(O)c(O)c1O | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-] | 0 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCOC(=O)CCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
c1cncc([C@@H]2CCCCN2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)C(Br)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCC(=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CCO)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C[C@@H](C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC1=NC(=O)N2CC12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
SCCSCCS | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(C)c1NC(=O)c1ccc(N)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCNC(C)(C)[PH](=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 |
O=C(C(=O)c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COc1ccc(Nc2ccccc2)c(C)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC | 1 | null | 0 | 0 | null | 0 | 0 | null | null | 0 | 1 | null |
CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | null | 0 |
C=COC(=O)C(C)(CC)CCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CC1c2ccccc2CCc2ccccc21)CN(C)C | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCCCCCSCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(O)CO[Na] | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
C=COCCOCCOCCOC=C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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