smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCCCCCCCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCCCCCC)C1 | 0 |
CC1=C(C(=O)NNC(=O)CC#N)CC(C(=O)NNC(=O)CC#N)=C(C)N1 | 0 |
CCc1cccc(CC)c1NC(=NC(=O)c1ccc(Br)cc1)SC.I | 0 |
Cc1ccc(Nc2nc(C)c(C(=O)CC(=NNC(N)=S)C(=O)Nc3ccc(Cl)cc3C)s2)cc1 | 0 |
COC(=O)c1cc(C(=O)OC)c(CC(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)nc1CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | 0 |
O=C(NC(=S)Nc1ncc([N+](=O)[O-])s1)c1ccccc1C(=O)NC(=S)Nc1ncc([N+](=O)[O-])s1 | 1 |
CC(=O)c1cc(C(C)=O)c(CC(=O)C(=O)Nc2ccc(Cl)cc2Cl)nc1CC(=O)C(=O)Nc1ccc(Cl)cc1Cl | 0 |
Cc1nc(C)c(C(=O)NNC(=O)c2ccccc2)cc1C(=O)NNC(=O)c1ccccc1 | 0 |
Cc1ccc(Nc2nc(C)c(C(=O)CC(=O)C(=O)Nc3c(C)cccc3C(C)(C)C)s2)cc1 | 0 |
CC1=C(C(=O)NNC(=O)C[N+](C)(C)C)CC(C(=O)NNC(=O)C[N+](C)(C)C)=C(C)N1.[ClH2+] | 0 |
Cc1cccc(C)c1Nc1nc(C)c(C(=O)CC(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)s1 | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1sc(Nc2c(CC)cccc2C(C)(C)C)nc1C | 0 |
Cc1[nH]c(=N)sc1C(=O)Nc1nnc[nH]1 | 0 |
Cc1nc(C)c(C(=O)NNC(N)=S)cc1C(=O)NNC(N)=S | 0 |
Cc1ccccc1NC(=O)C(=O)CC(=O)c1sc(Nc2ccccc2[N+](=O)[O-])nc1C | 0 |
COC(=O)c1cc(C(=O)OC)c(CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)Nc2cccc(C(F)(F)F)c2)nc1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
Cc1ccc(NC(=O)C(=O)CC(=O)c2sc(Nc3c(C)cccc3C)nc2C)cc1C | 0 |
CCCCCCN(CCCCCC)C(=O)C1=C(C)NC(C)=C(C(=O)N(CCCCCC)CCCCCC)C1 | 0 |
CC1=C(C(=O)NNC(=O)c2ccccc2)CC(C(=O)NNC(=O)c2ccccc2)=C(C)N1 | 0 |
CCc1ccccc1NC(=O)C(=O)CC(=O)c1sc(Nc2ccccc2Cl)nc1C | 0 |
I.O=CSC(=Nc1ccc(Cl)cc1)NC(=O)COc1ccc(Cl)cc1 | 0 |
Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C(=O)NNS(=O)(=O)c3ccc(C)cc3)c(C)nc2C)cc1 | 0 |
Cc1nc(C)c(C(=O)NNC(=O)C[N+](C)(C)C)cc1C(=O)NNC(=O)C[N+](C)(C)C.[Cl-] | 0 |
CCCCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)N(CC)CCCC)C1 | 0 |
NC(=S)NN=C1C(=O)C=C(Nc2ccc(Cl)cc2Cl)c2ccccc21 | 1 |
CCCCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCC)C1 | 0 |
COC(=O)c1cc(C(=O)OC)c(CC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc1CC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | 0 |
CC1=C(C(=O)NNC(=O)Cc2ccccc2)CC(C(=O)NNC(=O)Cc2ccccc2)=C(C)N1 | 0 |
Cc1cccc(C)c1NC(=NC(=O)c1ccccc1C(=O)N=C(NNc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c(C)cccc1C)NNc1c([N+](=O)[O-])cccc1[N+](=O)[O-] | 0 |
Cc1ccc(NC2=CC(=O)C(NO)c3ccccc32)cc1 | 0 |
Cc1sc(NN=C2C(=O)Nc3ccccc32)nc1-c1ccccc1 | 0 |
COc1cccc(C=C2SC(NNc3nc(C)c(C)s3)=NC2=O)c1O | 0 |
CC1=CC(=O)C(=CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1 | 0 |
CCCCCCCCCCCCCCCCCCNC(=S)NC=C1C(=O)Nc2ccccc2C1=O | 0 |
NC(=S)NNC1=NC(=O)C(=Cc2ccc3c(c2)OCO3)S1 | 0 |
O=C(Cc1csc(NN=C2C(=O)Nc3ccccc32)n1)Nc1ccccc1 | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)NC(=Cc2ccccc2O)C1=O | 0 |
Cc1ccccc1NC(=O)Cc1csc(NN=C2C(=O)Nc3ccccc32)n1 | 0 |
CC1=CC(=O)C(=CNC(=S)c2ccccc2)C(=O)O1 | 0 |
CCCNC(=S)NC=C1C(=O)C=C(C)OC1=O | 0 |
CC(=O)NC1=NC(=Cc2cc([N+](=O)[O-])ccc2O)CN1C | 0 |
COc1cc(C=C2C(=O)N=C(NC(C)=O)N2C)ccc1OC(C)=O | 0 |
CCCCCCCCCCCCCCCCCCNC(=S)NC=C1C(=O)C=C(C)OC1=O | 0 |
O=C1Nc2ccccc2C(=O)C1=CNC(=S)NCCc1ccccc1 | 0 |
CC(=O)C1C(=O)C(=O)N(c2cccc(C)c2C)C1=O.[NaH] | 0 |
O=C1Nc2ccccc2C(=O)C1=CNC(=S)NCc1ccccc1 | 0 |
O=C1C(=CNC(=S)c2ccccc2)C(=O)c2ccccc21 | 0 |
CC1=CC(=O)C(=CNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)O1 | 0 |
O=C1Oc2ccccc2C(=O)C1=CNC(=S)NCCc1ccccc1 | 0 |
O=C1C(=Cc2cccc([N+](=O)[O-])c2)Sc2scc(-c3ccc([N+](=O)[O-])cc3)[n+]21.[Br-] | 0 |
Cc1ccc(C=C2Sc3scc(-c4ccccc4)[n+]3C2=O)cc1 | 0 |
O=C1C(=Cc2ccc3c(c2)OCO3)Sc2scc(-c3ccc(O)c(O)c3)[n+]21.[ClH2+] | 0 |
O=C1C(=Cc2ccc(Cl)cc2)Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]21.[Cl-] | 0 |
O=C1NC(=O)C(=Cc2ccncc2)N1 | 0 |
Cc1cccc(C)c1NC(=O)C(=O)C(c1ccccc1Cl)S(=O)(=O)Cc1ccccc1Cl | 1 |
O=[N+]([O-])c1ccc(C=c2sc3scc(-c4ccc([N+](=O)[O-])cc4)[n+]3c2=Cc2ccc([N+](=O)[O-])cc2)cc1.[Br-] | 0 |
Cc1ccc(C=C2NC(=S)SC2=O)cc1 | 0 |
NC(=O)C(=O)C(c1ccccc1)S(=O)(=O)Cc1ccccc1 | 0 |
O=C(NNc1cnnc(O)c1Cl)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | 0 |
COc1cc(-c2oc(C=Nc3ccccc3)c([N+](=O)[O-])c2-c2ccc(O)c(OC)c2)ccc1O | 0 |
O=C(NC1CCCCC1)C(=Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NC2CCCCC2)cc1)NC(=O)c1ccccc1 | 0 |
O=C1OC(c2ccccc2)NC1=Cc1ccc2c(c1)OCO2 | 0 |
CN(N)c1cnn(-c2ccccc2)c(=O)c1Cl | 0 |
O=CC(=O)C(C(=O)O)[N+](=O)[O-].[NaH] | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(O)C(COC(=O)CCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O | 0 |
O=C1OC(=C(Cl)c2cccc3ccccc23)c2ccccc21 | 0 |
O=C(C=Cc1cccc(Br)c1)c1cccs1 | 0 |
O=C(C(=CC(=O)c1cccs1)c1ccsc1)c1ccc(Br)cc1 | 0 |
O=C(CC(C(=O)c1cccs1)c1ccc2c(c1)OCO2)c1ccc(Br)cc1 | 0 |
COc1ccc(C(CC(=O)c2ccccc2)C(=O)c2ccc3c(c2)OCO3)cc1 | 0 |
COc1ccc(C(CC(=O)c2cccs2)C(=O)c2cccs2)cc1 | 0 |
COc1ccc(C(CC(=O)c2cccs2)C(=O)c2ccc3c(c2)OCO3)cc1 | 0 |
COc1ccc(C=CC(=O)c2ccc(Br)cc2)cc1 | 0 |
O=C(CC(C(=O)c1ccc(F)cc1)c1ccsc1)c1cccs1 | 0 |
Brc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(-c3cccs3)n2Cc2ccccc2)cc1 | 0 |
O=C(C=Cc1cccs1)c1ccc(Cl)s1 | 0 |
O=C(C=Cc1cccs1)c1ccc(Cl)cc1 | 0 |
O=C(C=Cc1ccc(Cl)cc1)c1cccs1 | 0 |
O=C(C=Cc1ccsc1)c1ccc(Cl)s1 | 0 |
O=C(C=Cc1ccsc1)c1ccc(Cl)cc1 | 0 |
O=C(C=Cc1ccc(Cl)cc1)c1ccc(Cl)s1 | 0 |
O=C(CC(C(=O)c1cccs1)c1ccsc1)c1ccc(Cl)cc1 | 0 |
O=C(CC(C(=O)c1cccs1)c1ccsc1)c1ccc(Cl)s1 | 0 |
O=C(CC(C(=O)c1cccs1)c1cccs1)c1ccsc1 | 0 |
O=C(C=Cc1cccs1)c1ccsc1 | 0 |
O=C(CC(C(=O)c1ccsc1)c1cccs1)c1ccsc1 | 0 |
O=C(C=Cc1ccsc1)c1ccsc1 | 0 |
O=C(CC(C(=O)c1ccsc1)c1ccsc1)c1ccsc1 | 0 |
O=C(CC(C(=O)c1cccs1)c1ccsc1)c1ccsc1 | 0 |
O=C(C=Cc1cccs1)c1ccc([N+](=O)[O-])cc1 | 0 |
c1csc(-c2cc(-c3cccs3)c(-c3ccsc3)s2)c1 | 0 |
O=C(CC(C(=O)c1cccs1)c1cccs1)c1ccccc1Cl | 0 |
O=C(C=Cc1ccsc1)c1cccs1 | 0 |
O=C(CC(C(=O)c1cccs1)c1ccsc1)c1cccs1 | 0 |
Cc1ccsc1C(=O)C(CC(=O)c1cccs1)c1ccsc1 | 0 |
Cn1c(-c2cccs2)cc(-c2ccsc2)c1-c1cccs1 | 0 |
Cn1c(-c2cccs2)cc(-c2ccsc2)c1-c1ccsc1 | 0 |
c1csc(-c2cc(-c3ccsc3)c(-c3cccs3)s2)c1 | 0 |
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