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(=O)OCc1ccco1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCc1ccco1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(c1ccc(O)cc1)c1ccc(O)cc1 | 0 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 | 0 | null | null | null | null | null | null | 1 | 0 | 0 | 1 | 1 |
CC1=NNC(=O)N(/N=C/c2cccnc2)C1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)[C@@H](C)C[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C | 0 | null | 0 | 0 | null | 0 | null | null | 0 | null | null | 1 |
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(CNc2[nH]cnc3ncnc2-3)cc1 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 |
CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(S(=O)(=O)NCC[n+]2ccccc2)c1 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)C[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | 0 | null | 0 | null | null | null | null | null | null | 1 | null | null |
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1 | 0 | 0 | 1 | null | null | 0 | null | null | 0 | null | 1 | null |
CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCOC(=O)CCCCCCCCC(=O)OCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1 | 0 | 0 | 1 | 1 | null | 0 | null | 1 | 0 | null | 0 | 0 |
O=C([O-])c1ccccc1Nc1cc(Cl)ccc1C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCCCCCCCN(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc2ccccc2c1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 |
CCCCCCCCCCCC(=O)N(C)CC(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CSC(=S)N(C)C1 | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 0 | 1 | 0 | 0 |
O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1 | null | 0 | 1 | null | null | 0 | 0 | 1 | 1 | 0 | 1 | 0 |
CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(OC)CC2 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 1 |
[O-]c1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 1 | 0 | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CCCCCC/C=C\CCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 |
C=C(C)[C@@H]1CC=C(C=O)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COc1ccc(C(C)=O)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(Cl)ccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CC(=O)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(C)c1NC(=O)CN1CCCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 | 0 | null | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | null |
C[C@@H](Cc1ccccc1)N(C)C | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(CN1CCNCC1)NC1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCNCC(O)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(Cc1ccccc1)NCc1ccccc1Cl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCCCCSCC(=O)O | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | null | 0 | null |
COC(CC(C)CCCC(C)(C)O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc2c(c1)-c1ccccc1C2 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | null |
COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1 | 0 | null | 0 | null | null | null | null | 1 | 0 | 0 | null | 1 |
C=CC(C)(O)CC/C=C(/C)CCC=C(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOC(=O)CC1(C)OCC(C)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCCCC1CCSS1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
COC(=O)CC(C(C)=O)C(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1CCC(C(C)CS)CC1S | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null |
C=CC(C)(O)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 |
COCCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCSSCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[n+]1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CSc1ccc(C=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-] | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CNC(=S)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCOCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl | 0 | 0 | 1 | 0 | 1 | null | 0 | null | 0 | 0 | null | 0 |
COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1 | 0 | 0 | 1 | null | 0 | 0 | null | null | 0 | 0 | null | null |
CSC(C)(C)/C=N\O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N | 0 | null | 1 | null | null | null | null | 1 | 0 | null | null | null |
Cc1ccc2ccccc2n1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
N#CCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClCBr | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])C(=O)[O-].[Ca+2] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCc1cccc(CC)c1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13 | 0 | 1 | 1 | 0 | 0 | null | 1 | 1 | 0 | 1 | null | 1 |
c1ccc2cc3c(ccc4ccccc43)cc2c1 | 1 | 0 | 1 | null | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 |
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21 | 0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | null | null | 1 |
CC(C)N1C(=O)c2ccccc2NS1(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 |
c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12 | 0 | null | 1 | null | 0 | null | null | null | 0 | null | null | 1 |
CCCCCCCCCCCCCCCC[N+](C)(C)C | 0 | null | 0 | null | 1 | 1 | null | null | 0 | 0 | 1 | null |
Cc1ccc(C)c(S(=O)(=O)[O-])c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(C(Cl)Cl)N1CCOC12CCCCC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC1=CC(C)C(C=O)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Br[Ca]Br | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)c1cccc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
NCCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(C)C1CCCCC1OC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 |
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