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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
NC[C@H](O)c1ccc(O)c(O)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(c1ccccc1)C1(O)CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)OC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCNP(N)(N)=S | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1Cc2c(N)cccc2C(c2ccccc2)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN/C=N/c1ccc(C)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC(C)OC(=O)CCC(=O)OC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | null | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 1 | 1 | 0 |
Fc1cccc(Cl)c1CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
OC[C@H](O)[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 0 | null | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 0 |
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
N[C@@H](CS)C(=O)O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
c1ccc2sc(SNC3CCCCC3)nc2c1 | 0 | 0 | 1 | null | null | 0 | 0 | 1 | 0 | 1 | 1 | 0 |
NC1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ON=C1CCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1 | 0 | 1 | 0 | null | 0 | 0 | 1 | 1 | 1 | null | 0 | 1 |
CN(C)N=Nc1nc[nH]c1C(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(O)C(Cl)(Cl)Cl | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=c1[nH]c2ccccc2c(=O)n1CCCl | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC1=CCC(C(C)C)=CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)CCCC(C)(C)O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cc(Cl)ccc1/N=C/N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21 | 0 | null | 1 | 1 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 |
CC1C2CC(CC2C2CCCC(O)C2)C1(C)C | 0 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | null | 1 | null |
Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC | 0 | null | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 0 |
NNC(=O)CP(=O)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1ccc(/C=N\NC(=O)c2ccncc2)c(C(=O)O)c1OC | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1 | 0 | 0 | 1 | null | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | null | null | 0 |
CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1 | 0 | 1 | 0 | 0 | null | 1 | null | null | 1 | 1 | 0 | 1 |
OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3 | 0 | null | null | null | null | 0 | null | null | null | null | 1 | null |
Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 | 0 | 0 | 0 | null | null | 0 | null | 1 | null | 0 | 1 | 0 |
NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[n-]1 | 0 | 0 | 0 | null | null | 0 | null | 1 | null | null | null | null |
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 |
COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1 | 0 | 1 | 1 | null | 1 | null | 0 | null | 1 | null | 1 | 1 |
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O | 0 | null | 0 | null | null | 0 | null | 0 | null | 0 | null | 1 |
CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 |
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | 1 | 0 | 1 | 1 | 0 | 0 | null | 1 | 0 | 0 | null | 0 |
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 0 | null | 0 | null | 0 | 0 | null | 1 | null | 0 | 1 | 0 |
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 | 0 | null | 1 | null | null | 0 | null | 0 | 1 | 0 | 1 | null |
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F | 1 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | 0 |
Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | 1 | null |
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | null | null | null | null | null | null | null | null | null | 0 | null | null |
NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(CS)C(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
N[C@H](Cc1c[nH]c2ccccc12)C(=O)O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1 | 0 | 0 | 1 | null | null | 0 | 0 | null | 0 | 0 | null | 0 |
CC(C)(C)NC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCC[N+](C)(C)C | 0 | null | 0 | 1 | null | 0 | null | 1 | 0 | 0 | 0 | null |
CC(C)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cccc(N)c1N | 0 | 0 | 1 | 0 | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
O=C([O-])COc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCC[N+](C)(C)C | 0 | null | 0 | null | null | 0 | null | 1 | 0 | null | 1 | null |
CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCO[Si](CCCNC(N)=O)(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1sccc1S(N)(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)CN1CCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(c1ccccc1)c1ccc(O)c(O)c1O | 0 | 0 | null | 0 | 1 | 1 | 0 | null | 0 | 0 | 1 | 0 |
CCCCCOC(=O)CCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Oc1cccc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCOC(=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C\CCOC(=O)C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC(=O)OCCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C\CCCCCO | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCc1cccc(=O)o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | 0 |
Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | 0 | 0 | 1 | 1 | null | 1 | null | 0 | 0 | 0 | 1 | 0 |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 | 0 | 0 | 1 | null | null | 0 | 0 | 1 | 0 | 0 | 1 | 1 |
CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2cc1C | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC[N+](C)(CC)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(NS(=O)(=O)/C=C/c1cccs1)c1ccc(F)cc1Br | 0 | 0 | 0 | 0 | 1 | null | null | 0 | 1 | 0 | null | 1 |
CN1C(=O)N(c2ccccc2Br)Cc2cnc(Nc3ccc4c(c3)OCC(CO)O4)nc21 | 0 | 0 | null | null | null | null | null | null | null | null | null | 1 |
O=C([N-]S(=O)(=O)/C=C/c1ccccc1)c1ccc(F)cc1Cl | 0 | 0 | 0 | null | null | 0 | null | null | 1 | 0 | null | 1 |
CCN(CC)C(=O)c1cc(S(=O)(=O)Cc2ccccc2)c(N2CCC(c3ccccc3)CC2)cc1N(CC)CCN(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | null |
CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Subsets and Splits