smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)C(=O)Nc1ccccc1C(F)(F)F | 0 |
O=C1C(=O)N(c2nccs2)C(=O)C(=O)C1c1nc2ccccc2s1 | 0 |
O=C1C(=O)N(C2C3CC4CC(C3)CC2C4)C(=O)C(=O)C1c1nc2ccccc2o1 | 0 |
Cc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc(Cl)cc3)sc2c1 | 0 |
CCOC(=O)C(=O)Nc1c(C)cccc1C | 0 |
CCOc1ccccc1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=O)C1=O | 0 |
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C(=O)C1c1nc2ccccc2s1 | 0 |
CCOC(=O)C(=O)Nc1c(CC)cccc1C(C)C | 0 |
O=C(c1ccccc1)C(c1ccccc1)C1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21 | 0 |
CCOC(=O)C(=O)Nc1ccccc1C | 0 |
O=C(Nc1ccc(Cl)cc1Cl)C(Cl)=C1Sc2ccccc2NC1=O | 0 |
CC(=O)CC(=O)Nc1ccccc1C(F)(F)F | 0 |
CC(C)c1ccccc1NC(=O)C(Cl)=C1Sc2ccccc2NC1=O | 0 |
Cc1cccc(C)c1NC(=O)CCc1nc(=S)[nH][nH]1 | 0 |
COC(=O)C(CC(=O)Nc1ccc(C)cc1)C(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(=O)CC(=NNC(=O)c1ccccc1O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c(C)[n+]2[O-] | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1[c-](C)[n+](=O)c2ccccc2[n+]1[O-] | 0 |
O=C(CCc1nnc2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n12)Nc1cc(Cl)c(Cl)cc1Cl | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=NNC(=S)NN)C(=O)Nc1cccc(C(F)(F)F)c1)c[n+]2[O-] | 0 |
COC(=O)C(=O)C(CC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)OC | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(C)=NNC(=O)CC#N)c[n+]2[O-] | 0 |
O=C(CCc1nc(=S)[nH][nH]1)Nc1ccccc1Cl | 0 |
Cc1c(C(=O)CC(=NNC(=O)c2ccccc2O)C(=O)Nc2ccccc2C(C)C)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
Cc1c(C(=O)CC(=NNC(=O)CC#N)C(N)=O)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
O=C(CCc1nnc2sc(=Cc3ccc4c(c3)OCO4)c(=O)n12)Nc1cc(Cl)ccc1Cl | 0 |
Cc1c(C(=O)CC(=NO)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)OC | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=NNC(=O)c1ccccc1O)C(=O)Nc1ccccc1C(C)C)c(C)[n+]2[O-] | 0 |
COC(=O)C(CC(=O)Nc1ccc(C)cc1)C(=O)C(=O)Nc1ccccc1C(C)C | 0 |
Cc1cccc(C)c1NC(=O)CCc1nnc2sc(=Cc3ccc(Cl)cc3)c(=O)n12 | 0 |
O=C(CCc1n[nH]c(=S)[nH]1)Nc1cccc(C(F)(F)F)c1 | 0 |
O=C(CCc1nnc2sc(=Cc3ccccc3)c(=O)n12)Nc1cc(Cl)ccc1Cl | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=NOCCCc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl)c(C)[n+]2[O-] | 0 |
Cc1ccc(NC(=O)CCc2nnc3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n23)cc1 | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=NNC(=O)CC#N)C(=O)Nc1ccccc1C(F)(F)F)c(C)[n+]2[O-] | 0 |
Cc1ccc(C)c(NC(=O)CCc2nc(=S)[nH][nH]2)c1 | 0 |
O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O | 0 |
O=C(CCc1ccccc1)CC1OC(=O)C(Cl)=C1Cl | 0 |
Cc1nnc2n1N=C(CC(=O)c1ccc(O)cc1O)CN2N | 0 |
Cl.N=C(N)NNC(=O)CCCCCCCC(=O)NNC(=N)N | 0 |
N#CCC(=O)N1CCCCCCC1 | 0 |
N#CCC(=O)N1CCCOCCC1 | 0 |
O=[N+]([O-])c1cc(-c2nc(=S)[nH][nH]2)ccc1O | 0 |
O=C(CC1SC(Nc2ccccc2Cl)=NC1=O)Nc1ccc(Cl)cc1 | 0 |
CCOC(=O)C(=O)Nc1ccc(C)c(C)c1 | 0 |
CCOC(=O)C(=O)Nc1c(CC)cccc1C(C)CC | 0 |
[Cl-].c1ccc([P+](Cc2csnn2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CCOC(=O)C(=O)Nc1cccc(C)c1C | 0 |
CCOC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
CC(=O)C(N=NC1CCC(S(=O)(=O)NB2N=CS2)CC1)C(=O)Nc1ccccc1C | 0 |
C=C(C(=O)C(=O)Oc1ccc(Cl)cc1)C(=O)c1ccc(C)cc1 | 0 |
Cc1ccc(CCC(=O)C(=O)O)s1 | 0 |
CC(C)=CCCC(C)=CCN1Cc2cccc3[nH]c(=S)n(c23)CC1C | 0 |
c1cc2c3c(c1)ncn3CC1CCCN1C2 | 0 |
N#CC(C#N)=c1ccc(=c2ccc(=C(C#N)C#N)s2)s1 | 0 |
CC=C(C)C(=O)OCC12C(OC(C)=O)CC(C)C(C)(CCC3=CC(=O)OC3)C1CCCC21CO1 | 0 |
CCN(CC)CC(=O)NC1c2ccccc2Oc2ccccc21 | 0 |
CCN(CC)CCC(=O)NC1c2ccccc2Oc2ccccc21 | 0 |
Cc1cccc2c1Oc1ccccc1C2NC(=O)CN(C)C | 0 |
CCN(CC)CC(=O)NC1c2ccccc2Oc2c(C)cccc21 | 0 |
CCN(CC)CCC(=O)NC1c2ccccc2Oc2c(C)cccc21 | 0 |
CCN(CC)CC(=O)NC1c2ccccc2Sc2c(C)cccc21 | 0 |
CCN(CC)CCC(=O)NC1c2ccccc2Sc2c(C)cccc21 | 0 |
Cc1cccc2c1Oc1cc(Cl)ccc1C2NC(=O)CN(C)C | 0 |
CCN(CC)CC(=O)NC1c2ccc(Cl)cc2Oc2c(C)cccc21 | 0 |
Cc1cccc2c1Sc1ccccc1C2NC(=O)CCN(C)C | 0 |
Cc1cccc2c1Sc1ccccc1C2NC(=O)CN(C)C | 0 |
Cc1cccc2c1Oc1ccccc1C2NC(=O)CCN(C)C | 0 |
O=c1cc2ccccc2nn1Cc1ccccc1 | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)CN1CCCC1C(=O)O | 0 |
COC(=O)C1=C(C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)CCC1 | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)CN1CCCC1C(=O)OCc1ccccc1 | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)OCc1ccccc1 | 0 |
CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C | 0 |
CC(C=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | 0 |
CC=C1C(=Cc2[nH]c(C=c3[nH]c(=CC4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)C1C | 0 |
COc1ccc2c(c1)OC1(O)c3cc4c(cc3OC1C2)OCO4 | 0 |
C=C(C)C1CC=C2C(O)CC(O)C(C)C2(C)C1 | 0 |
NC(=O)Nc1cc(O)ccc1N=Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | 0 |
CCCCCCCCCCCCCCCc1ccc(OCC(O)CO)cc1 | 0 |
NC(=S)Nc1cc(Cl)ccc1Cl | 0 |
N#Cc1ccc([N+](=O)[O-])cc1NC(N)=S | 0 |
COc1ccc(C2C(C#N)=C(O)NC(O)=C2C#N)cc1OC | 0 |
Cc1ccc(NC(=O)OCC(COc2ccc(Cl)cc2)OC(=O)Nc2ccc(C)cc2)cc1 | 0 |
Cc1ccccc1OCC(COC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1 | 0 |
CC(=O)Nc1ccc(C2=NC(=Cc3ccc(Cl)c(Cl)c3)C(=O)O2)cc1 | 0 |
CCC1C(C#N)=C(O)NC(O)=C1C#N | 0 |
N#CC1=C(O)NC(O)=C(C#N)C1c1c(Cl)cccc1Cl | 0 |
CCOC(=O)C(=O)NCCCN1CCOCC1 | 0 |
Cc1cc(OCC(O)CO)ccc1Cl | 0 |
OCC(O)COc1ccc(Br)cc1 | 0 |
Cc1ccc(C)c(C(=O)CC2OC(O)C(Cl)C2Cl)c1 | 0 |
COc1ccccc1OCC(COC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1 | 0 |
COC(=O)C(=O)C(C(=O)Nc1cccc(C)c1C)C1Sc2ccccc2NC1=O | 0 |
O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1[N+](=O)[O-] | 0 |
O=C(CC1Sc2ccccc2NC1=O)Nc1ccc(Cl)cc1 | 0 |
Oc1ccccc1-c1n[nH]c(=S)[nH]1 | 0 |
COc1cc(C(=O)CC2OC(=O)C(Cl)=C2Cl)ccc1Cl | 0 |
CC1=C(C(=O)NCc2ccccc2)C(c2ccco2)C(C(=O)NCc2ccccc2)=C(C)N1 | 0 |
N=c1[nH]nc(CCC(=O)Nc2cc(Cl)ccc2Cl)n1N | 0 |
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