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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCCCCCCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | 0 | 0 | 0 | 0 | 1 | 0 | null | null | 0 | 0 | null | 0 |
O=C(O)CCSCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 1 | 0 |
CC(C[N+](C)(C)C)OC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | 1 | null | null | null | 0 | null | null | 0 | 0 | 1 | 0 |
CCCC(=O)O[C@]1(C(=O)COC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | 1 | null | null | 0 | 0 | null | null | 0 | null | 1 | 0 |
O=C(CBr)OCc1ccccc1 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=P(O)(Oc1ccccc1)Oc1ccccc1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1ccccc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)C(=O)c1ccccc1 | 0 | 0 | null | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Oc1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)c1ccc(C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C)cc(N)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | 0 | 0 | null | 1 | 0 | 0 | null | null | 0 | 0 | null | 0 |
Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O | 0 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
Cc1ccc(S(=O)(=O)[O-])cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(C)c1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(C)c(N)c1 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cccc(N)c1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC=Cc1ccc(O)c(OC)c1 | 0 | 0 | null | null | null | null | 0 | null | 0 | 0 | null | 0 |
FC(F)(F)C(Cl)Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCCCOC(=O)c1ccc(N)cc1 | 0 | 0 | 1 | 0 | 1 | 0 | null | 0 | 1 | 0 | 0 | 0 |
Cc1ccc2c(C)cccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCC(C)C(C)(COC(N)=O)COC(N)=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | null | 0 | 0 | 1 | 0 |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCNCC.O=S(=O)(O)c1cc(O)ccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl | 0 | 0 | 0 | 1 | 1 | 1 | null | 1 | 0 | 0 | 1 | 0 |
CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1 | 0 | 0 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 | 0 | 0 | 0 | null | null | null | 0 | 1 | 0 | 0 | null | 0 |
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | null | 0 | 0 | null | 1 |
CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CN1[C@H]2CC[C@@H]1C[C@H](OC1c3ccccc3CCc3ccccc31)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
COc1ccc(C=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl | 0 | 0 | 1 | 0 | 1 | 0 | null | 0 | 0 | 0 | 1 | 0 |
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1 | 0 | null | 0 | null | 0 | null | 0 | null | 0 | null | 0 | null |
CCCOC(=O)c1ccc(C(=O)OCCC)nc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(O)CCO | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=C(O)CCS | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[n+]1ccc(C)cc1.O=S(=O)([O-])C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC[N+]1(C)CCCCC1.F[B-](F)(F)F | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 |
CC(=O)C1CCCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN1C=CN(C)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 |
CCC[N+]1(C)CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[N+]1(C)CCCCC1.F[B-](F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N=C(N)N[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)OOC(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)Nc1ccc(NC(C)CC)cc1 | 0 | null | null | null | null | null | null | null | null | 1 | 1 | null |
CCCCNCCCC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCN(CCO)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2 | 0 | 0 | null | null | null | 0 | null | null | null | null | null | 1 |
Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 |
Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | null | null | 0 |
C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 1 | 0 |
CCOC(=O)NNc1nncc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)NCCNC(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1 | 0 | 0 | 0 | null | 0 | null | 0 | null | 0 | null | null | 0 |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
OC1CCCCCCCCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | null | 0 | 0 | null | 0 | null | 0 | null | 0 | null | null | 0 |
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1ccc(C(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCOCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)Cc2ccccc2)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC=CC=NNC(=O)c1ccncc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 |
O=C1C(=O)c2ncccc2-c2cccnc21 | 0 | 0 | 1 | 1 | null | 0 | null | null | 0 | null | null | 1 |
CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1ccc(C(=O)Nc2ccccc2N)cc1 | 1 | null | 1 | null | 1 | 0 | 1 | null | 1 | 0 | 1 | 1 |
C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C\CCOC(=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[PH](=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(C)(CCC=C(C)C)OC(=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(=O)CC[C@H]1c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1C[C@@H](O)CC(C)(C)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClP(Cl)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1COCO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1c(O)cccc1O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CC([O-])C(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(CCc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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