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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1ccc(C(=O)O)o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)c1ccc(CO)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1ncnc(Nc2ccc(Cl)cc2)n1 | 0 | 0 | 1 | null | 1 | 0 | 0 | null | 1 | null | 0 | 0 |
CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)NCC(O)c1ccc(N)c(C#N)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C1C2CCC(C2)C1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NP(N)(=O)NC(=O)c1ccc(F)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1cccc(SC2CCNCC2)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null |
CC(=O)OC1CN2CCC1CC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CCCC=C(C=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCC(CC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(C=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(O)C(CC)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
O=C(O)c1cccc(Oc2ccccc2)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc([N+](=O)[O-])cc1N | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1 | 0 | null | 0 | null | null | null | null | 1 | 1 | 1 | null | null |
O=C(O)Cc1ccc(-c2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCOc1nc(C(Cl)(Cl)Cl)ns1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C1c2cccc(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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[N+]1([O-])[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[C@H]1CCC[C@@H](C)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCN1CCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 1 | 0 | null | null | null | null | 0 | 1 | 0 | 0 | 0 | null |
COc1ccc2cc(CCC(C)=O)ccc2c1 | 0 | 0 | null | null | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 |
Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3OC(CN)=CCC3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3OC(CN)=CCC3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cc2ccccc2nc1C(=O)O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCCCCCCCCCCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)c1ccc(N=Nc2ccccc2)cc1 | 1 | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 |
Cc1ncc([N+](=O)[O-])n1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(C)(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C/C=C(C)/C=C/C=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
COC(=O)c1ccc(C(=O)OC)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 |
Nc1nc(N)nc(NC2CC2)n1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)NC(=O)Cc1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)O/N=C(\C)C(C)S(C)(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(=O)CC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2] | 0 | null | null | 1 | null | 1 | null | null | 1 | 1 | 1 | 1 |
O=[N+]([O-])c1cccc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(Nc2ccccc2)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C)c1ccc(C=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2] | 0 | 0 | 0 | 0 | null | 1 | 1 | null | 1 | 1 | 1 | 1 |
CC(C)C(C)(N)C#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | 0 | 0 | null | null | 1 | 1 | 0 | null | 0 | 1 | 1 | 1 |
OCc1cccc(Oc2ccccc2)c1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | null | null | 0 | null | null | null | null | null | null | null | 1 | 1 |
Clc1ccccc1CN1CCc2sccc2C1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 |
CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | null | 0 |
C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@H]3C | 1 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 |
Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1 | 0 | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 |
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | null | null | 0 | null | null | 0 | null | null | null | null | 1 | 1 |
CC(O)C(=O)[O-].CC(O)C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[Ca+2].[Cl-].[Cl-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C | 0 | 0 | 0 | 0 | 1 | 0 | null | 1 | 0 | 1 | 0 | null |
CCC(C)OC(C)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)C=Cc1ccc(O)c(O)c1 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCOCCOCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | 0 | 0 | 0 | null | null | null | null | null | 0 | null | 1 | null |
CC(CC(=O)O)CC(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1 | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 1 | 1 | 0 | 1 |
CC(=O)c1ccc2ccccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OCCOC(=O)CC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)[C@H]1CC[C@H](C(=O)OC)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)C(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C/C=C/c1ccco1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | null | 0 | 1 | null | null | null | 1 | null | null | null | null |
CCCCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | null | null | 1 | null | null | null | 1 | null | null | null | null |
CCCCCCCCCCCCCCCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCI | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCI | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 | 0 | null | 0 | null | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 |
COC(=O)/C=C\C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C)c1ccc2cc(C(C)C)ccc2c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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