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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | null | 1 | 1 |
CC(C)C1CCC(O)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(Cl)c(OC)cc1Cl | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)CC=C(C=O)c1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Clc1cccc2ccccc12 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(Cl)[N+](=O)[O-] | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Sc1ccccc1Cl | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
ClCc1cccc(Cl)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCOC(=O)CN1CCCC1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCC(CCC)(C(=O)OCC)C(=O)OCC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C=C(C)C(=O)OCC(O)CO | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
N#CSCC(=O)[O-] | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)OCC(C)OC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCC(C)CC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)c1cccc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC1=CCC(O)(C(C)C)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CCO)CCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 |
C=CCCCCCCCCC(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCO[C@H]1O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Fc1cc(Br)ccc1CBr | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\Br | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CCCC(=O)O[C@]1(C(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccc(/C(C)=C/C(=O)O)c(OC)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCOC(=O)C(O)c1ccccc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=C1OC(=O)c2cc([N+](=O)[O-])ccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1ccc([N+](=O)[O-])c(N)c1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)[O-])cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | null |
COC(=O)c1ccc2cc(C(=O)OC)ccc2c1 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
Cc1cccc[n+]1[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.O=C([O-])c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCC(C)C1CCCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC1CCN(c2cccc(Cl)n2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 0 | 0 | null | 0 | 0 | 0 | null | null | null | null | 0 | 1 |
C/C=C1\NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O | 0 | null | null | 1 | null | 1 | 1 | null | 1 | null | 0 | 1 |
CC1CCC(CO)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCS(=O)(=O)C(C)(C)S(=O)(=O)CC | 0 | 0 | 0 | 0 | 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](Cc2ccc(O)cc2)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 |
CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1c2c(nc3ccccc13)CCCC2O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N=C(N)NC(=O)Cc1c(Cl)cccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1c2ccccc2[se]n1-c1ccccc1 | 0 | 0 | null | null | null | 0 | 0 | null | 0 | null | 1 | 0 |
O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null | null | null | null |
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H](C4C=C[C@H]3C4)C1(Cl)C2(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null |
NC(=O)NC1NC(=O)NC1=O | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCCl | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCOCC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCN=C=S | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCOC(=O)CC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[S-]c1nc2ccccc2s1 | 0 | 0 | 1 | null | 0 | 0 | 1 | null | 0 | 1 | 1 | 0 |
CCCCNCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCN2c3ncccc3Cc3ccccc3C2C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | 1 | 0 | 0 | null | null | 0 | null | 1 | null | 0 | 1 | 1 |
Cc1cccc2cccnc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S([O-])CO | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc2ncccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)C(c1ccccc1)C1CCCCN1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCSC(=O)Cl | null | null | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Oc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Cc1ccc(N)cc1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 | 0 | null | 0 | null | null | null | null | null | null | null | 1 | null |
CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)OCCc1ccccc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC1(C)C(=O)NC(=O)N1CO | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 |
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | null | 0 | 1 | null | 0 | null | null | 0 | null | null | null |
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
Nc1ccccc1C(=O)OCC=Cc1ccccc1 | 0 | 0 | 1 | null | null | 0 | 0 | null | 0 | null | null | 0 |
CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCCC(CO)CCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c(Cl)cccc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCOCC(O)CCl | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
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