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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC(C)(O)CC/C=C(\C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 |
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | 0 | null | 0 | 1 | null | 0 | null | null | 0 | null | 0 | 1 |
OCCN1CCOCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCSC(=O)N(CC)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCc1c(C)nc(NCC)nc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COCCCOCCCOC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 |
CCCc1ccc(OC)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 |
O=N[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CBr)c1ccc(O)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1 | 0 | 0 | 0 | 1 | null | 0 | null | null | 0 | null | null | 1 |
CCO[C@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 |
C1CCNCC1.O=c1[nH]cnc2[nH]cc(CN3CCCCC3)c12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOc1ccc(/N=C(\C)Nc2ccc(OCC)cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CN2CCC1CC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2 | 0 | null | null | null | null | 1 | null | null | 1 | null | 1 | null |
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@@]21C | null | 1 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCC(=O)N[O-] | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CN(C)CCOc1ccccc1Cc1ccccc1.Nc1ccc(C(=O)O)c(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | 0 |
FC(F)(F)c1ccccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cccc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)c1ccccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
FC(F)(F)c1cccc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Oc1cccc(C)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C1COCCO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | 0 | null | null | 0 | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
COC(=O)C(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CC(Br)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Brc1ccc(Oc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 1 | 0 | 0 | null |
CCCC(C)C1(CC)C(=O)N=C(O)NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 | 0 | null | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 1 | 1 |
COc1nc(NC(C)C)nc(NC(C)C)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 1 | null |
CC(=O)CCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O | null | null | null | null | null | null | null | null | null | 0 | null | null |
Cc1ccc(N)cc1C | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC | 0 | null | null | null | 0 | 0 | null | null | 1 | null | null | 0 |
Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=c1ccc(=O)[nH][nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
S=C([S-])NCCNC(=S)[S-].[Mn+2] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ccccc1S(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)O[AlH3](O)OC(C)=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 | 0 | null | null | null | null | null | null | null | 0 | 0 | null | 1 |
CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
OC[C@@H](O)C(O)[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=C(C)C(=O)NCCC[N+](C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc(Cl)c2cccnc12 | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 |
CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 1 | 1 | 1 |
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl | 0 | null | 0 | null | 1 | null | null | null | null | 1 | 1 | null |
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=C1CCCCCN1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)Oc1cccc2ccccc12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
NC(=O)Nc1ccc([As](=O)(O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)NNc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NNC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)Oc1cccc2c1OC(C)(C)C2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2c(c1)[nH]c1ccccc12 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
N#CC(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)c1cc(I)cc(I)c1I | 0 | 0 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 |
O=C(CC(=O)C(F)(F)F)c1ccccc1 | 0 | 0 | 0 | null | 1 | 0 | null | 0 | 0 | null | 1 | 0 |
O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34 | 0 | 1 | 1 | null | 1 | null | 1 | null | null | 1 | 1 | 1 |
O=Cc1cc(O)ccc1Br | 0 | 0 | 0 | null | 1 | 0 | null | null | 0 | 0 | null | 0 |
CCn1cc[n+](C)c1C.F[B-](F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
OCCCCCCCCCCCCBr | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | null | 1 | 1 |
COS(=O)(=O)C(F)(F)F | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 |
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O | 1 | 0 | 0 | null | 1 | null | 0 | null | 0 | null | 0 | 0 |
Cc1ccc2cc(C)ccc2c1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN/C(=N\c1ccc(C2=NNC(=O)CC2C)cc1)NC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 1 |
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 | 0 | null | 1 | null | null | 1 | null | null | null | 1 | null | null |
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
O=c1[nH]oc2c1CCNC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(COCCO)OCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCc1ccc(S(=O)(=O)[O-])cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
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