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)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] | 0 | null | 1 | null | null | 0 | null | null | null | 1 | null | null |
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 0 | 0 | 1 | null | null | 0 | null | null | null | 0 | null | null |
CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
CC(N)Cc1ccc2c(c1)OCO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)(C)c1ccc(O)c(O)c1 | 0 | 0 | 1 | 1 | 1 | null | 0 | 1 | 0 | 1 | 1 | 0 |
CC(C)(C)N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOC(=O)c1ccccc1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
O=C1CCCCCCCCCCCN1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(B(c2ccccc2)c2ccccc2)cc1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | null | null | 0 | 1 | 0 |
Cc1cccc(C(=O)O)c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCOCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[S-]c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)c1ccc(C=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 1 | 1 | 0 | null | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C1c2c(O)cccc2Cc2cccc(O)c21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(N)cc1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)c1cccc(C(C)C)c1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
Nc1ccc(S(=O)(=O)O)c(N)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)C1CCCN1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=CCCCCCCCCC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCO[Si](OCC)(OCC)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCOc1nc(OCC=C)nc(OCC=C)n1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCOS(=O)(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)OC(=O)COc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1 | 0 | 0 | 1 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | 0 |
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(Oc1cc(Cl)ccc1Cl)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC(Oc1ccc(Cl)cc1Cl)C(=O)O | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOC(=O)COc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)COc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12 | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 0 | null | 1 |
[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(=O)(OC)OC=C(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(Cl)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClCCN1CCCC1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CC(C)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN(C)CCCNCCCN | 0 | 0 | 0 | 0 | null | null | 0 | 1 | 0 | 0 | 0 | 0 |
CCn1cc[n+](C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | 1 | 0 | null | null | null | 0 | 0 | null | null | null | null | 0 |
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 | 0 | null | null | 1 | 0 | 0 | 0 | null | 0 | 1 | null | null |
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | 0 | 0 | null | 0 | null | 0 | 0 | 1 | 0 | 0 | null | 0 |
Cl[Pd]Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 0 | null | 0 | null | 1 | null | 0 | 1 | 0 | 1 | 1 | null |
CCCCCCCCCCCCCC[n+]1ccccc1 | 0 | null | 0 | 1 | null | 0 | null | null | null | null | 1 | null |
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
Clc1sc(Cl)c(Cl)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
ClC=CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1[nH]c(=O)n(Cl)c(=O)n1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=c1[n-]c(=O)n(Cl)c(=O)n1Cl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1cccc(Cl)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc(Cl)c(Cl)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCCCCCCC/C=C/CCCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
NCCNC(=O)c1ccc(Cl)cn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21 | 0 | null | null | 0 | 0 | 0 | 1 | 1 | 0 | null | null | 0 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)CCOC(=O)c1cccnc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=S(=O)([O-])CCCS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1c2c(nc3c1CCC3)CCCC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=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)NNC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | 1 | 1 | 1 |
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 0 | 0 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 1 | null | 1 |
OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOc1ccc(N=Nc2ccc(N)cc2N)cc1 | 1 | 0 | 1 | null | 1 | null | 0 | null | 1 | null | 1 | 0 |
c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null |
CC(NNC(=O)c1ccccc1)c1ccccc1 | 0 | 0 | null | null | 1 | 0 | 0 | null | 1 | null | 1 | 0 |
CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CCN(CC)C(=O)SCc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
[TlH2+] | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null |
Oc1ccc(Cc2ccc(O)cc2)cc1 | 0 | null | 0 | null | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 |
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OC1CCC(C(C)(C)C)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(O)CCCC1=CCC(C=O)CC1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | null | 0 |
Cc1cc(-c2ccc(N)c(C)c2)ccc1N | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 |
CC(C)OP(C)(=O)OC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1OC2(c3ccc([O-])cc3Oc3cc([O-])ccc32)c2ccccc21 | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | null | null | null |
CC1=C(C)S(=O)(=O)CCS1(=O)=O | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 |
COS(=O)(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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