smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1 | 1 |
COc1ccc(CCNC=O)cc1OC | 0 |
CCOC1NC(=O)NC(=O)C1(C)Cl | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C | 0 |
COc1cc(C2OCC3C(c4ccc(O)c(OC)c4)OCC23)ccc1O | 0 |
CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
O=C1NC2(NC(=O)C1=O)Nc1ccccc1S2 | 0 |
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=[N+]([O-])O | 0 |
O=S(=O)(O)c1ccc2c(c1)Sc1cc(S(=O)(=O)O)ccc1O2 | 0 |
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
O=C(O)CC1Sc2ccccc2NC1=O | 0 |
c1ccc2[nH]c(SSc3nc4ccccc4[nH]3)nc2c1 | 1 |
CC(O)CN(CC(C)O)N(CC(C)O)CC(C)O | 0 |
Cc1ccc2cc1NC(=O)N1CCN(CC1)C(=O)Nc1cc(ccc1C)NC(=O)N1CCN(CC1)C(=O)N2 | 0 |
O=C1Nc2ccc(cc2)Cc2ccc(cc2)NC(=O)N2CCN(CC2)C(=O)Nc2ccc(cc2)Cc2ccc(cc2)NC(=O)N2CCN1CC2 | 0 |
O=S1(=O)CCN(c2ccccc2CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)CC1 | 0 |
O=S(=O)(OCCSS(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
O=S(=O)(SCCO)c1ccccc1 | 0 |
CC1=C(CO)C2=[N+]3C1=Cc1c(CO)c(C)c4n1[Fe-3]31(Cl)n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2 | 0 |
CCN(CC)CC(O)CN(CC(=O)Nc1c(C)cccc1C)CC(C)C | 0 |
Cc1cccc(C)c1NC(=O)CN(CC(C)C)CC(O)COc1ccccc1 | 0 |
CCCN(CCC)CC(=O)Nc1cccc(Cl)c1C | 0 |
CCN(CC)C(C(=O)Nc1c(C)cccc1C)N(CC)CC | 0 |
Cc1ccc(S(=O)(=O)OCC2COC(C)(C)O2)cc1 | 0 |
C=CCCCCCCCCCC(C(=O)O)C(=O)O | 0 |
O=C(Nc1ccccn1)Nc1ccccn1 | 0 |
Cc1ccc(O)cc1C(=O)O | 0 |
CC1=Nc2ccccc2NC(=O)C1 | 0 |
CC1CC(=O)Nc2ccccc2N1 | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N)CC2.O=C(O)C(O)C(O)C(=O)O | 0 |
CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O | 0 |
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)C3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3 | 0 |
O=C1c2cc(O)c(O)cc2OC(c2ccc(O)c(O)c2)C1O | 0 |
COc1cc2c(cc1OC)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2 | 0 |
Oc1ncc(CN2CCOCC2)c(O)n1 | 0 |
Cc1nc(O)nc(O)c1CN1CCCCC1 | 0 |
CC12CCC(C3NC(=S)NN=C31)C2(C)C | 0 |
OC1CC2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5 | 0 |
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 0 |
CC1CN2SN1CC2C | 0 |
O=C(O)CS[Bi](SCC(=O)O)SCC(=O)O | 0 |
CCOC(=O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O | 0 |
O=C(C[n+]1ccncc1)c1ccc2c(c1)CCCC2 | 0 |
COc1cc(C2CC3(C)OC(=O)C2CC3C)cc(OC)c1OC | 0 |
N#[N+]c1nc2c(O)ncnc2[nH]1 | 0 |
O=S(=O)(O)c1cc(N=[N+]([O-])c2cc(S(=O)(=O)O)c3ccccc3c2)cc2ccccc12 | 0 |
O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1 | 0 |
O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1 | 0 |
CC(=O)Nc1cccc2cc(S(=O)(=O)O)ccc12 | 0 |
CC(=O)Nc1ccc(N)c2cc(S(=O)(=O)O)ccc12 | 0 |
CCOC(=O)NP(=O)(N1CC1)N1CC1 | 0 |
O=C(NP(=O)(N1CC1)N1CC1)OCc1ccccc1 | 0 |
O=[N+]([O-])c1ccc(CCc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | 0 |
CC(C)CCN(CCC(C)C)CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN(CCC(C)C)CCC(C)C)cc2)cc1 | 0 |
CCN(CC)CC(=O)N(CC)c1ccc(C)c(Cl)c1 | 0 |
CCN(CC)CC(=O)Nc1ccc(Cc2ccc(NC(=O)CN(CC)CC)cc2)cc1 | 0 |
CCN(CC)CC(=O)Nc1cc(Cl)ccc1OC | 0 |
COc1ccc2c(=O)c3ccccc3oc2c1 | 0 |
O=S(=O)(Oc1ccccn1)c1ccc(Br)cc1 | 0 |
OC1(c2ccccc2)CC(c2ccccc2)c2ccccc2O1 | 0 |
COc1ccc(C2CC(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3O2)cc1OC(C)=O | 0 |
OC1(c2ccccc2)Oc2ccccc2C(c2ccccc2)C1c1ccccc1 | 0 |
O=C(O)C=CC=CC=CC=CC(=O)O | 0 |
COc1cc2ccc1NC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1OC)-c1ccc(c(OC)c1)NC(=O)N1CCN(CC1)C(=O)Nc1ccc-2cc1OC | 0 |
O=S(=O)(O)c1ccc(NNc2ccc(S(=O)(=O)O)cc2)cc1 | 0 |
O=C1c2ccccc2C(=O)c2c(S)cccc21 | 1 |
O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2cc(S(=O)(=O)O)ccc21 | 0 |
Cc1ccc2c(c1S)C(=O)c1ccccc1C2=O | 0 |
CC(=O)OCC=C(C)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
C#CC1(O)CCC2C3CCC4=CCCCC4C3CCC21C | 0 |
O=C1OCCN1c1ccccc1 | 0 |
CCN(CC)CCOc1ccc2c(c1O)C(=O)c1ccccc1C2=O | 0 |
Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1 | 0 |
CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO | 0 |
C=CCOc1c(C)cc(C#N)cc1C | 0 |
N#Cc1ccc(SSc2ccc(C#N)cc2)cc1 | 0 |
Nc1cc(C(=O)O)ccc1SSc1ccc(C(=O)O)cc1N | 1 |
O=C(CCl)Nc1ccc(SSc2ccc(NC(=O)CCl)cc2)cc1 | 0 |
c1ccc(Cc2ccc(SSc3ccc(Cc4ccccc4)cc3)cc2)cc1 | 0 |
Cn1cnc([N+](=O)[O-])c1S | 0 |
Cn1cnc([N+](=O)[O-])c1SSc1c([N+](=O)[O-])ncn1C | 0 |
C=CCC(CCC(CC=C)C(=O)O)C(=O)O | 0 |
CCOC(=O)C(CC(CO)(C(C)=O)C(=O)OCC)C(C)=O | 0 |
CCCCCCCCCCCCOC(=N)N(C)C | 0 |
CCCC(C)C(=Nc1ccc(Cl)c(Cl)c1)N(C)C | 0 |
CCCCN(CCCC)C(=N)OC | 0 |
CCCC(C)C(=N)Nc1ccc(Cl)c(Cl)c1 | 0 |
CN(C)C(=N)OCc1ccccc1 | 0 |
CC(C)C(=N)Nc1ccc(Cl)c(Cl)c1 | 0 |
CCOC(=N)N1CCCCC1 | 0 |
C=C(C)CN(CC(=C)C)C(=N)OCC1CCCO1 | 0 |
CCCCOC(=Nc1ccccc1)N(c1ccccc1)c1ccccc1 | 0 |
CN(C)NP(=O)(NN(C)C)NN(C)C | 0 |
CC(C#N)N(C(C)C#N)N(C)C | 0 |
CC(O)CN(N)CC(C)O | 0 |
CN(C)N(CCO)CCO | 0 |
NN1CCOC1=O | 0 |
CN(C)N1CCOC1=O | 0 |
CC(CO)NNC(C)CO | 0 |
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