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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C)CCCO[C@H]1[C@@H](C(O)CO)O[C@@H]2OC(C)(C)O[C@H]12 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null |
CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COCCOC(=O)CC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)OC(C)(C)Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl | 0 | null | 0 | null | null | 1 | null | null | 0 | null | 1 | null |
N#CCCN(CCO)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
OCC1CC=CCC1 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | 1 | null |
C[N+]1(CCF)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 1 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 | 0 | 0 | 0 | 1 | null | null | 0 | 0 | 0 | null | 1 | 0 |
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | 0 | null | 1 | null | 0 | 0 | null | null | 0 | null | 1 | 0 |
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 | 0 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | 0 | 1 | 0 |
CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 1 | null |
N#CCCCC(C#N)CCC#N | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC1=CC=C(C(C)C)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1nc(C)nc(N)n1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)c1cc(C(C)C)cc(C(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCC1CCCC(CN)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ccccc1)Nc1ccnc(Cl)c1 | 0 | null | 1 | null | null | 0 | null | 1 | 0 | 0 | 1 | null |
CC(O)CC(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(OCCOc2ccccc2)cc1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Cc1ccc(S(=O)(=O)O)cc1 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 | 0 | null | 1 | null | 1 | 0 | null | null | 1 | null | null | null |
CCCNC(C)C(=O)Nc1ccccc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
FCOC(C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COS(=O)(=O)[O-].C[N+]1(C)CCCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | 1 |
CN1CCC[C@@H]1c1cccnc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 | 0 | null | 0 | 1 | null | null | 0 | null | 0 | 1 | null | null |
c1ccc2c(c1)ccc1ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC1CCCCN1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | null | 0 |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 |
COC(=O)c1nc(Cl)c(Cl)nc1N | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
CC(=O)OCC[N+](C)(C)C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 | 1 | null | 0 |
O=C([O-])CCCc1ccccc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 |
C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | 1 | 1 | 0 | null | 1 | 1 | 0 | null | 0 | 0 | null | 0 |
CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O | 0 | 0 | 0 | null | 0 | 0 | null | null | 1 | null | 0 | 0 |
CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | null | null | null |
COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1 | 1 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | null | 0 |
CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C(C)=CC[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | 1 | null |
CN1C(=O)N(C)C(O)C1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)c1ccc(S(=O)(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | 1 | null | 0 |
c1ccc(SCCSc2ccccc2)cc1 | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COCCOCCOC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCNC(=O)OCC#CI | 0 | 0 | 0 | null | null | 0 | 0 | null | 1 | 0 | 1 | 1 |
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 |
NC(=O)NNC(N)=O | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)\C=C/C(=O)O | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2[nH]1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCC(=O)N(c1ccccc1)C1CCNCC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F | null | null | null | null | null | null | null | null | null | 0 | null | null |
O=C1C=CC(=O)N1c1ccccc1 | 0 | null | 0 | null | null | null | null | null | null | 1 | null | null |
CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | 1 | 1 | null |
CC(=O)C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(S(C)=O)ccc1-c1nc2ncccc2[nH]1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COCCCCCCCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C | 0 | null | 0 | null | null | null | 0 | 1 | 0 | null | 1 | 0 |
CC(=O)OC1C2(C)CCC(C2)C1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])[O-].[Li+].[Li+] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=Cc1c2ccccc2c(Cl)c2ccccc12 | 0 | 1 | 0 | 0 | 0 | 1 | null | 1 | 0 | 1 | 1 | 0 |
CCCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[n+]1ccc(C)cc1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 |
CC[N+]1(C)CCCC1.F[B-](F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2 | 0 | 0 | 1 | 1 | null | 1 | null | 1 | 1 | null | null | 1 |
COC(=O)Nc1nc2cc(S(=O)c3ccccc3)ccc2[nH]1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CC1CCC(=O)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CCCCCCCCCCOCCCCO1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CSSc1ccoc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1occc(=O)c1OC(=O)C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCc1ccccc1O | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CCC(=O)OCc1ccc(OC)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC1CCOC(C)S1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl | 0 | null | 1 | 0 | null | 0 | null | null | 0 | null | 1 | null |
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 |
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 | 0 | null | 0 | null | null | null | null | 1 | 1 | 1 | 0 | 1 |
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | null | 0 |
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