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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC(OCC)OCC | null | 0 | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 |
O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(=O)Nc1ccc(CC(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N[C@@H](CS)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
C=CC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(NNc2ccccc2)cc1 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 1 | 1 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc(OCc2ccccc2)cc1 | 0 | 0 | null | null | 1 | 1 | null | 1 | 1 | 0 | 1 | 1 |
Oc1ccc(O)cc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null |
[Zn+2] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CCOCCOC(=O)C=Cc1ccc(OC)cc1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 | 0 | null | 0 | null | 0 | 0 | null | null | 0 | 0 | 1 | 0 |
O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC(c1ccccc1)(c1ccccc1)C1CCNCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCOC(=O)/C=C\C(=O)OCC=C | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 |
Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)c1cccc(C(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(Cl)c1cccc(C(=O)Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(C(C)C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 |
C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1O[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]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)C[C@H](O)[C@@H]1O | null | 1 | 0 | null | null | 0 | null | null | null | 0 | 1 | 1 |
COC(C(=O)O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)C(Br)Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 | 0 | 0 | 0 | null | 1 | null | 0 | 0 | 0 | null | 1 | null |
COc1cccc(O)c1O | 0 | null | 1 | null | 0 | 1 | 1 | 1 | 1 | 1 | 0 | 0 |
COc1cc2c(cc1N)oc1ccccc12 | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 1 |
Cn1cc[nH]c1=S | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 | 0 | null | 1 | null | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 1 |
CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC=CC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 1 | 0 |
CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1 | 0 | 1 | 0 | 0 | 0 | 1 | null | null | 0 | null | 1 | 1 |
Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | null | 0 | 0 | 1 | 0 |
Cc1ccccc1OCC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CC(C)(OO)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 |
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
O=C([O-])P(=O)([O-])[O-] | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCO[AlH3](OCCCC)OCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCOCCN(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CCC2CC=CC2C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
O=C(Oc1cccc2cccnc12)c1ccccc1 | 0 | 0 | null | null | null | 0 | null | 1 | 0 | 1 | null | 0 |
CC1(C)CC(O)CC(C)(C)N1[O] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
CCOc1ccc(C(=O)OCCN(CC)CC)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCOC(=O)NCCCN(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 1 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(C(=O)[O-])c(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC(SSC2CCCCC2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCC(C)C=O | 0 | 0 | 0 | null | 0 | 0 | 1 | null | 0 | null | 0 | 0 |
CC(=O)c1nccs1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCCCCCCCCC(=O)OCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CCCCCCCCCCCCCCCO1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCC[N+](C)(C)CC | 0 | null | 0 | 1 | null | 0 | null | 1 | null | null | 1 | null |
C[C@]12C(=O)OC(=O)[C@@]1(C)C1CCC2O1 | 0 | null | null | null | null | 0 | 1 | null | 1 | 0 | 1 | 1 |
CCNC(=O)C(C)OC(=O)Nc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2 | 0 | null | 0 | 0 | null | 0 | null | 1 | 0 | null | 0 | 0 |
NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1 | null | null | null | null | null | null | null | 1 | null | null | null | null |
CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 | null | null | null | null | null | null | null | 1 | null | null | null | null |
Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=S)N/N=C/c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Nc1ncc([N+](=O)[O-])s1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC1CCCC1 | 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)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CC(C)(N)Cc1ccccc1Cl | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | 0 | null | 0 |
O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O | 0 | null | null | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | null |
O=c1nc([O-])n(Cl)c(=O)n1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 | null | 1 | null |
CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COC(=O)c1ccc(C=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccco1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C#N)CCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N[C@@H](CC(C)C)C(=O)O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1O[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)C[C@H](O)[C@@H]1O | null | 1 | 0 | 1 | 1 | 1 | null | null | null | 0 | 1 | 1 |
NNc1nnc(NN)c2ccccc12 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1c[nH]cn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC(O)/C=C/C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
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