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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F[B-](F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2sc(SN3CCOCC3)nc2c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null |
C=C(Nc1ccc(OCC)cc1)Nc1ccc(OCC)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1c(I)cc(Cl)c2cccnc12 | 0 | 0 | 1 | 0 | null | 0 | 0 | 1 | 0 | 1 | 1 | null |
CC(C)/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=CCOC(=O)CCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O | 0 | null | null | null | null | 0 | 0 | null | 0 | 1 | 1 | 1 |
COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(Cl)Cl | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
C=C(Cl)CSC(=S)N(CC)CC | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 |
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])[S-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NS(=O)(=O)c1ccc(N)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C1C(C)(C)[C@@]2(Cl)C(Cl)[C@]1(Cl)C(Cl)(Cl)C2(Cl)Cl | 0 | 0 | null | null | null | null | 0 | 1 | 0 | 1 | 1 | null |
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CCC(=O)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(C2CO2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
C=Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(=O)oc2cc(O)ccc12 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 |
C=CC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-] | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | null | 0 | null |
CCCCCCOc1ccccc1C(N)=O | 0 | 0 | 1 | null | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 |
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C | 1 | null | 0 | null | 0 | 0 | 0 | null | null | null | 1 | 1 |
O=C1C(O)=C(O)C(=O)C(O)=C1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)O[C@]1(C(=O)CO)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 |
CC(N)CCCC(C)(C)O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCc1cccc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(c1ccccc1)c1ccc(O)cc1 | 0 | null | 0 | null | 1 | null | 0 | null | 0 | null | 1 | 0 |
Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1 | 0 | 0 | null | null | 1 | null | null | 1 | 0 | 1 | 1 | null |
O=C(O)/C=C/c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCOCCCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(C(=O)CCC(=O)O)c2ccccc12 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(OCCO)c1ccccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C([O-])CC(S[Au])C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | 1 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | null | 1 |
O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O | 0 | 0 | 1 | 0 | 1 | 1 | 0 | null | 0 | null | null | 0 |
CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1 | 0 | null | 0 | null | 0 | null | null | null | 0 | null | null | 1 |
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
C1CNCCN1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 | 0 | 0 | 0 | 1 | null | 0 | 0 | null | 0 | null | 1 | 0 |
OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)CCc1nc2ccccc2[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O | null | null | 0 | null | null | null | null | null | null | 0 | 1 | 0 |
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=NN(CCO)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN(CCCC)N=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#CC1(O)CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1cccc2c(O)nnc(O)c12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(=O)CN(CC(C)=O)N=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O | null | 0 | 1 | null | 1 | 0 | null | null | 1 | null | null | null |
CC(=O)C(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1 | 0 | null | 0 | 1 | null | 0 | null | null | 0 | 1 | 1 | null |
CC(C)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Nc1nc(CC(=O)O)cs1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nccs1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN(C)CCCCl | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1cc(Cl)c(Cl)c(Cl)c1Cl | 0 | null | 1 | null | null | 0 | null | null | 0 | 1 | 1 | null |
Nc1ccc(C(=O)OCC(O)CO)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1cc(C[C@H](C)N)c(OC)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C | 0 | null | 0 | null | null | 0 | null | 1 | null | null | 1 | null |
[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)[O-])C1=O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 |
Nc1cc(C(=O)O)ccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccccc1OCC(O)COC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N=c1sc(S(N)(=O)=O)nn1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCC1(CC)C(=O)NC(=O)N(C)C1=O | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(C)(C)CC(O)CC1(C)C | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC/C=C\CCCCCCCCCC=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC/C=C/CCCCO | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCC1(CC)C(=O)N=C([O-])NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CC(=O)NC(=O)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COP(=S)(OC)SCn1nnc2ccccc2c1=O | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
c1ccc(N=Nc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1 | 0 | null | 0 | null | null | null | null | 1 | null | null | null | null |
[N-]=[N+]=[N-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C/C(=C\c1ccccc1)[N+](=O)[O-] | 0 | null | 0 | null | null | 0 | null | null | null | 1 | 1 | null |
CCCCN(CCO)CCO | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CCc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C1CC[C@H]2C[C@@H]1C2(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1cc(O)c(C(C)C)cc1Cl | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | null |
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