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=O)C(C)(C)CCC1 | 0 | null | 0 | null | null | 1 | null | null | null | null | null | null |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1 | 0 | 0 | 0 | 1 | 0 | 1 | null | null | 0 | null | 1 | null |
Oc1cc2ccccc2c2ccccc12 | 0 | null | 1 | null | null | 1 | null | null | null | null | 1 | null |
O=Nc1ccc(O)cc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
O=[N+]([O-])c1cc(I)c(O)c(I)c1 | 0 | null | 0 | 0 | null | 0 | null | null | null | null | null | null |
N#CCC(=O)NN | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1 | 0 | 0 | null | null | null | 0 | 0 | null | null | null | 0 | 0 |
O=C(OCCc1ccccc1)c1ccccc1 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | null | null | 0 |
CC(C)CCCCCCc1ccc(OCCOCCO)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC#CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C(O)C(Br)CBr | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 |
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1 | 0 | null | null | null | null | 0 | null | null | null | null | null | null |
CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
N#CSCSc1nc2ccccc2s1 | 0 | 1 | null | null | 0 | 0 | 1 | null | 1 | 1 | 1 | 1 |
C=CC(=O)NC(C)(C)CS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
Clc1ccc(C(Cl)(Cl)Cl)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(/N=N/c2c(O)c(C(=O)[O-])cc3ccccc23)c(S(=O)(=O)[O-])c1 | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CCc1cccc(C)c1N | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])CS | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)OB(OC(C)C)OC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2C1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCCCOC(=O)CS | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1 | 0 | 0 | null | null | null | 0 | 0 | 1 | 0 | 0 | null | 0 |
O=C(O)c1c(Cl)ccc2cc(Cl)cnc12 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(O)OCC(C)OC(O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 |
CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 1 | 0 |
CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1C=CC(=O)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 1 | null | null |
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-].C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)NCC(O)c1ccc2ccccc2c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CN1c2ccccc2Sc2ccccc21)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1ccc2cc3ccc(N)cc3nc2c1 | 0 | 1 | 1 | 1 | 1 | null | null | 1 | 0 | 0 | 1 | 1 |
CNNCc1ccc(C(=O)NC(C)C)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)Nc1nc(Cl)nc(NC(C)C)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S1(=O)CCCO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Zn+2] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCON/C(CCC)=C1\C(=O)CC(C)(C)C(C(=O)OC)=C1[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])SSS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCCCCCC(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOC(=O)C(C)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO | 0 | null | 0 | null | null | 0 | null | 1 | 0 | null | null | null |
COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1 | null | null | 1 | null | 0 | null | null | 1 | 1 | 0 | 1 | 1 |
Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
Cc1cc(Cl)c(C)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl | 0 | 0 | 1 | null | null | 0 | null | 1 | null | 1 | null | 0 |
O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1 | 0 | null | 1 | null | null | null | null | 1 | 0 | null | 1 | 1 |
OCC1(CO)COCOC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=S(=O)(O)c1ccc2ccccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1 | 0 | null | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1 | 0 | null | 1 | 1 | null | 0 | 0 | null | 0 | 0 | null | 0 |
CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1ccc(Cl)c(Cl)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1(CC)C(=O)NC(=O)NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)c1ccc(C(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 |
BrCC(Br)(Br)Br | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 1 | null | 1 |
BrC(Br)C(Br)Br | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=CC(=C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 |
C=CCc1cc(OC)c2c(c1)OCO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(N)c2ccccc12 | 0 | 0 | 1 | null | null | 0 | null | null | null | null | 1 | null |
CS(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)OCC[N+](C)(C)C | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
c1ccc2cc(CC3=NCCN3)ccc2c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@]12N[C@H](Cc3ccccc31)c1ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1c(C)c2c(c(C)c1O)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[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1 | 0 | 0 | 0 | 1 | null | 0 | null | 1 | null | 0 | 0 | 0 |
Cc1cccc(C)c1OCC(C)N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(OC)c(C(O)C(C)N)c1 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1ccc(Cc2ccc(N)cc2)cc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | null | 0 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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