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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1 | 0 | null | null | 1 | 0 | 0 | null | null | 0 | 0 | 1 | 0 |
CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(=O)[O-])[C@H](C(=O)[O-])[C@H]2c1ccc2c(c1)OCO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1 | 0 | 0 | 0 | 0 | 0 | null | null | 1 | null | 0 | 1 | null |
Fc1ccccc1[C@@H](F)CO[C@H]1CC[C@H](Nc2[nH]cnc3nncc2-3)CC1 | 0 | null | null | null | null | 0 | null | null | null | 0 | 1 | 0 |
CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1.O=C([O-])CCC(=O)O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12 | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CN(C)C(=O)NC1(c2ccccc2)CCN(CC[C@@]2(c3ccc(F)c(F)c3)CN(C(=O)c3ccccc3)CCO2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
Cc1cccc(C)c1NC1=NCCCS1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cl[Ni]Cl | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCNc1nc(Cl)nc(NC(C)C)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(O)c1ccc(O)cc1 | 0 | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCNC(=N)NC(=N)N | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 0 | 0 | null | null | null | 0 | null | null | null | 0 | null | null |
NC(=O)NS(=O)(=O)c1ccc(N)cc1 | 1 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCN(CC)CCNC(=O)COc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null | null |
CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C | 0 | null | 1 | 1 | null | 1 | 1 | 1 | null | 1 | null | 1 |
N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1 | null | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 0 | 0 | 0 | 1 |
CCP(CC)(CC)=[Au]S[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | 0 | null | null | null | null | 1 | null | null | 1 | null | null | null |
CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1 | 0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 1 |
CCOP(=S)(Cl)OCC | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
COP(=S)(Cl)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[Si](CCCOCC1CO1)(OC)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1O | 0 | null | 1 | 1 | null | 0 | null | null | 0 | 0 | 1 | 0 |
CCCCCCOC(=O)C(C)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | null | 0 |
[Cr+2].c1cc[cH-]c1.c1cc[cH-]c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CCC(C(C)C)C=C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
ON=C1C=CC(=NO)C=C1 | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1 | 0 | 0 | 1 | 0 | null | 0 | null | null | 0 | null | 0 | 0 |
CC(C)CCCCCCc1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | null | 1 | null |
c1coc(-c2nc3ccccc3[nH]2)c1 | 0 | 0 | 1 | null | 1 | null | 0 | 0 | 1 | 0 | null | 0 |
O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 | 0 | null | null | null | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 |
Cl[Sb](Cl)Cl | 0 | null | 0 | 0 | 0 | 0 | null | 1 | 0 | 1 | 1 | 1 |
CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)NNC(=O)c1ccncc1 | 0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1 | 0 | 0 | 1 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
COCC(C)N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1O | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)ON=C(SC)C(=O)N(C)C | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(CO)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 | 0 | 0 | null | 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)cc1Br | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)Cc1ccccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | 0 |
CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=C1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O | 1 | 1 | 0 | null | null | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | 0 | null | null | null | null | null | null | null | null | null | 1 | null |
CCCCCCn1cc[n+](C)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | null |
CCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | 0 | null | null | 1 | null | null | 0 | 1 | null | 0 | 1 | null |
Clc1cc(Cl)cc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1cccc(Cl)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CCl)c1ccc(Cl)cc1Cl | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 1 | 1 | 1 | 1 |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1[nH]sc2cc(Cl)ccc12 | null | null | null | null | null | null | null | null | null | 1 | null | null |
CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CCBr)N1CCN(C(=O)CCBr)CC1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CCCc1ccc(O)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCC(CO)(CO)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(Nc2ncccc2C(=O)O)c1C | 0 | 0 | 1 | null | null | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1cccc(C)c1Nc1ncccc1C(=O)O | 0 | null | 1 | null | null | 0 | 0 | null | 1 | null | 1 | null |
O=C(NCCO[N+](=O)[O-])c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(C(C)c2c[nH]cn2)c1C | 0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COC(C)(C)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CO)(CO)CO | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCOc1ccc(N)cc1 | 0 | 0 | 1 | null | 1 | 0 | null | 0 | 1 | 0 | null | null |
O=C(NCCc1c[nH]c2ccccc12)c1cccnc1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 0 | 1 | 1 | 1 | 0 | null | 0 | 1 | null | 0 | 1 | 1 |
CN(C)c1nc(N(C)C)nc(N(C)C)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(-c2ccc(F)cc2)cc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | null | null | 0 | null | 0 |
CCC[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CC[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34 | 0 | 0 | null | 0 | 0 | 1 | null | 1 | null | null | 1 | null |
C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
Oc1ncnc2[nH]ncc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C | 1 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 1 | 0 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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