smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CC(=O)NC(CCC(=O)c1ccc(Cl)cc1)(C(=O)O)C(=O)O | 0 |
O=[As]c1ccc(C(=O)O)cc1 | 0 |
CCCCN(CCCC)CC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 | 0 |
CCCCCCOC(=O)c1ccc(NC(=O)CN(CC)CC)cc1 | 0 |
CC(C)CN(CC(=O)Nc1cccc(Cl)c1)CC(C)C | 0 |
CCN(CC)CC(=O)Nc1ccccc1C | 0 |
CCN(CC)CC(=O)Nc1cc(NC(=O)CN(CC)CC)c(C)c(NC(=O)CN(CC)CC)c1 | 0 |
Cc1c(Cl)cccc1NC(=O)CN(CC(C)C)CC(C)C | 0 |
CCOCC(CN(CC)CC)N(CC)CC(=O)Nc1c(C)cccc1C | 0 |
CCN(CC)C(C)C(=O)Nc1cccc(Cl)c1C | 0 |
CN1CSCSC1 | 0 |
S=c1sscc1-c1ccccc1 | 0 |
N#CNC(=N)NC(=O)c1ccccc1 | 0 |
Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 | 0 |
CC(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 | 0 |
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O | 0 |
S=C1CC(=S)NC(=S)N1 | 0 |
CCOC(=O)Nc1nc2ccccc2[nH]1 | 0 |
O=[N+]([O-])c1ccc(N2CCOS(=O)OCC2)cc1 | 0 |
CC(C)N=C=NC(C)C | 0 |
O=[As]1(c2ccccc2)c2ccccc2Oc2ccccc21 | 0 |
NC(CCSCCSCCC(N)C(=O)O)C(=O)O | 0 |
CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O.O=S(=O)(O)O | 0 |
O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1 | 0 |
CC1CC(C)(C)NC2(CCCC2)N1 | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=NC(C)c3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NC(C)c3ccccc3)c2c1O | 0 |
COc1cc2c(nn1)CCCC2 | 0 |
O=c1c2ccccc2oc2cc(C(O)c3ccccc3)ccc12 | 0 |
CCNc1nc2c(=O)n(C)c(=O)n(C)c2s1 | 0 |
Oc1cc(-c2ccccc2)nc(S)n1 | 0 |
Cc1cccc(CC(=O)c2ccccc2)n1 | 0 |
Cc1cccnc1CC(O)c1ccccc1 | 0 |
N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
O=C(CS)Nc1cccc(O)c1 | 0 |
COc1ccc(C(C)=NN)cc1 | 0 |
c1ccc(N=Nc2ccccn2)nc1 | 0 |
NN=C(c1ccccc1)c1cccs1 | 0 |
O=C(C=Cc1ccccc1)c1ccc(Cl)s1 | 0 |
O=C(O)c1ccc(Sc2ccccc2)cc1 | 0 |
O=C(O)c1cccc(S(=O)(=O)c2ccccc2)c1 | 0 |
NN=C(c1ccccc1)c1cccc([N+](=O)[O-])c1 | 0 |
NN=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1 | 0 |
O=[N+]([O-])c1ccc(CSCc2ccc([N+](=O)[O-])cc2)cc1 | 0 |
Cc1ccc(C(=O)C=Cc2ccccc2)s1 | 0 |
COc1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 | 0 |
Cc1ccc2c(c1)S(=O)c1cc(C)ccc1S2 | 0 |
NN=C(CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccccc1 | 0 |
O=C(O)c1ccc(C(=O)O)c(C(=O)c2cc(C(=O)O)ccc2C(=O)O)c1 | 0 |
CN(C)c1ccc(C(=NN)c2ccccc2)cc1 | 0 |
O=[N+]([O-])C1=C(c2ccccc2)SC(Br)=C(c2ccccc2)S1 | 0 |
O=[N+]([O-])C1=C(c2ccccc2)SC=C(c2ccccc2)S1 | 0 |
OC(CCN1CCOCC1)c1ccc(Sc2ccccc2)cc1 | 0 |
O[Si](c1ccc(C(F)(F)F)cc1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 | 0 |
O=C(C=Cc1ccccc1)c1ccc(Sc2ccccc2)cc1 | 0 |
O=C(C=Cc1ccccc1)c1ccc(Oc2ccccc2)cc1 | 0 |
O=C(C=Cc1ccccc1)c1ccc(-c2cccc(-c3ccccc3)c2)cc1 | 0 |
NC(CSSCC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)O | 0 |
OC(CNc1ncccn1)c1ccccc1 | 0 |
CSc1cc(SC)ncn1 | 0 |
O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21 | 0 |
Cc1cc(Cc2cc(C)cc(S(=O)(=O)O)c2O)c(O)c(S(=O)(=O)O)c1 | 1 |
Cc1cc(O)c2c(oc3cc(O)c4c(c32)COC4=O)c1C(=O)O | 0 |
CCCCCC1=CC(=O)C=C(OC)C12C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c12 | 0 |
C=CCN1C(=O)CSC1=S | 0 |
CC1SC(=S)N(c2ccc(Cl)cc2)C1=O | 0 |
O=C1C=CC(=O)C2C3c4ccccc4C(c4ccccc43)C12 | 0 |
CC12CCC(O1)C1C(=O)OC(=O)C12 | 0 |
COc1cc2oc(=O)cc(C)c2cc1O | 0 |
Ic1ccc(SSc2ccc(I)cc2)cc1 | 0 |
CCOC(=N)COC(=O)c1ccccc1 | 0 |
N=C1NC(=O)C(CC(=O)O)S1 | 0 |
Cc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12 | 0 |
Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
C#CCN(C)Cc1ccccc1 | 0 |
CN1C2CCC1CC(O)C2 | 0 |
CN(C)C1C(O)=C(C(=O)NCNC2C(=O)N3C2SC(C)(C)C3C(=O)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | 0 |
CN(C)C1C(O)=C(C(=O)NCNc2cccc(C(=O)O)c2C(=O)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | 0 |
O=[N+]([O-])c1ccc(NN=C2C=C(S(=O)(=O)O)c3ccccc3C2=NNc2ccc([N+](=O)[O-])cn2)nc1 | 0 |
CCOC(=O)N1C2c3ccccc3C(c3ccccc32)N1C(=O)OCC | 0 |
O=C1C(O)=C(c2ccccc2)C(=O)C(O)=C1c1ccccc1 | 0 |
Cc1ccc(C2(C)CC(C)(C)c3ccc(C)cc3O2)c(O)c1 | 0 |
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O | 1 |
CCOP(=O)(OCC)OCCOCCOP(=O)(OCC)OCC | 0 |
O=C(CCCCC(=O)OCC1COCO1)OCC1COCO1 | 0 |
COCCOCCOC(=O)C(CO)(CC(CO)(C(C)=O)C(=O)OCCOCCOC)C(C)=O | 0 |
CCOC(=O)C(CO)(CC(CO)(C(C)=O)C(=O)OCC)C(C)=O | 0 |
C1CC(C2OCOC3COCOC32)OO1 | 0 |
O=C1OCOC1C1OCOC1=O | 0 |
OCC(O)C1OCOC2COCOC21 | 0 |
CCCCN=C(NCCCC)OC1CCCCC1 | 0 |
N=C(OC1CCCCC1)N1CCCC1 | 0 |
N=C(OC1CCCCC1)N1CCOCC1 | 0 |
CCCCCCCCCCCCOC(=N)N1CCOCC1 | 0 |
CC(C)C(=Nc1ccc(Cl)c(Cl)c1)N(C)C | 0 |
CCC(C)C(=Nc1ccc(Cl)c(Cl)c1)N(C)C | 0 |
C=C(C)C(=Nc1ccc(Cl)c(Cl)c1)N(C)C | 0 |
S=P1(Oc2ccccc2)OCCO1 | 0 |
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | 0 |
CN1C(=O)C(N=Nc2ccc([N+](=O)[O-])cc2)SC1=S | 0 |
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