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(OC(=O)c2ccccc2O)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCOCC(O)CS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-] | 0 | 0 | 1 | 0 | 1 | null | null | null | 0 | 0 | null | 0 |
COC(=O)CCCCC(CCSS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1cc(=O)oc2cc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccc(C)cc1N | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)NC(=O)c1ccc(C=O)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCOCCOC(=O)c1cccnc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1ccc([N+](=O)[O-])c2c1O[Hg]2 | null | null | null | null | null | null | null | null | null | 1 | null | null |
COc1cc(CC#N)cc(OC)c1OC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCC(=O)O[C@]1(C(=O)COC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
CC[Hg]Sc1ccccc1C(=O)[O-] | 0 | 1 | null | null | null | 1 | 1 | 1 | 1 | 1 | null | 1 |
C=C(C)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CN1CCC(CN2c3ccccc3Sc3ccccc32)C1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | 0 |
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | null | null | 0 |
O=C(O)c1cc(Br)c(O)c(Br)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)c1ccccc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COC(=O)c1c(C)cc(O)c(C)c1O | 0 | null | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCCC1CCCC(=O)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#Cc1ccc(C(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCc1cc[nH]n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 | 1 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
N[C@@H]1C[C@H]1c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null |
NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | null | 0 | null | 0 | 1 | 0 | null | 0 | 1 | 1 | 1 |
CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 |
C=CC(C)CCCC(C)(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(C#N)c1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccccc1N | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCc1cccc(CN)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)CCC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(=O)(O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)NC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cl[Dy](Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)CCNC(=O)c1ccccc1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC(O)CN1CCN(c2ccccc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1 | 0 | null | null | 0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 1 |
Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1 | 0 | null | 1 | 0 | 0 | null | 0 | 1 | 0 | 0 | 1 | null |
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=c1cc(CO)occ1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=S)Nc1cccc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1 | 0 | null | 1 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 |
c1ccc2ccccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O | 0 | 0 | 0 | 0 | 1 | 0 | 1 | null | 0 | null | 0 | 0 |
CS(=O)(=O)OCCCCOS(C)(=O)=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCNc1cccc2ccccc12 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 |
Nc1cccc2c(N)cccc12 | 0 | 0 | 1 | 0 | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
O=C(O)Cc1cccc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
NC(=O)Cc1cccc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCSSCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4[n-]c(cc5nc(cc1[n-]2)c(C)c5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])C3C.[Cu+2] | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCC1(c2cccc(O)c2)CCCCN(C)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)C[C@H](CN)CC(=O)O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CCC(=O)NCCC1CCc2ccc3c(c21)CCO3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | null | 0 |
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)C(O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | 0 | 0 | 0 | null | null | 0 | null | null | 0 | 0 | 1 | 1 |
CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2 | null | null | null | null | null | null | null | null | null | 0 | null | null |
O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 1 |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null |
NCCC(O)(P(=O)(O)O)P(=O)(O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC | 0 | 0 | 1 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC1(C)NC(=O)NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1OC(C)OC(C)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCCN(CCO)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOc1ccc(OCC)c(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CC(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
NC(=O)C(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Nc1nc(-c2ccccc2)cs1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | null | 0 | 1 | 0 |
CC(=O)C(Cl)(Cl)Cl | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | 1 | 0 |
C(=C(c1ccccc1)c1ccccc1)c1ccccc1 | 0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
CCOCCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1 | 0 | 0 | null | null | 1 | null | null | 1 | 0 | 1 | 1 | null |
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCNCCO | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1cc(S(=O)(=O)O)ccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccncc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1OCOCO1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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