smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCC12C=CCN(C1)C(=O)Cc1c([nH]c3ccccc13)C(=NNC(=O)OC)C2 | 0 |
CCC12C=CCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32 | 0 |
CCC1(CC(=O)N(C)C)CCCN(C(=O)Oc2ccccc2)C1 | 0 |
CCC1(CC(=O)N(C)C)C=CCN(C(=O)Oc2ccccc2)C1 | 0 |
CCOC(=O)C(=O)C1C(=O)Nc2ccccc21 | 0 |
C[N+](C)(C)Cc1c(CC#N)[nH]c2ccccc12.[I-] | 0 |
COC(=O)c1cc(CNCCc2c[nH]c3ccccc23)on1 | 0 |
CCOC(=CC(=O)OC)NCCc1c[nH]c2ccccc12 | 0 |
CCC12CCCN(CCBr)C1c1c(n(C)c3ccccc13)C(C(=O)OC)C2 | 0 |
O=C(c1cc2c(C(F)(F)F)onc2c2ccccc12)C(F)(F)F | 0 |
COc1ccc2c(c1)C(O)(C(F)(F)F)c1cc(C(=O)C(F)(F)F)c3ccccc3c1N2 | 0 |
C=CCOc1cc(NC(=S)c2sccc2C)ccc1Cl | 1 |
C=CCON=Cc1cc(NC(=S)c2ccoc2C)ccc1Cl | 1 |
Cc1ccsc1C(=S)Nc1ccc(Cl)c(C=NOC(C)C)c1 | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C2CC2)c1 | 1 |
c1ccc2c(c1)oc1ccc3nsnc3c12 | 0 |
CCOC(=O)c1c2ccc(C=Cc3ccccc3)ccc-2c(C(=O)OCC)c1N | 0 |
CCOC(=O)c1c2ccc(C=Cc3ccccn3)ccc-2c(C(=O)OCC)c1N | 0 |
CCOC(=O)c1c2ccc(C=CC(=O)OC)ccc-2c(C(=O)OCC)c1N | 0 |
O=C1CCC(Cl)=CC2CCCN12 | 0 |
CC1C=CC(Sc2ccccc2)CCC1(C)O | 0 |
NNC(Cc1ccccc1)=NNO | 0 |
Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc(Cl)cc3nc2O)C(O)c2ccco2)cc1 | 0 |
O=C(NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccccc1Cl)c1ccncc1 | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc(Cl)cc2)=NNC(=O)C[N+](C)(C)C)s1.[Cl-] | 0 |
Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc(Cl)cc3nc2O)C(O)c2cccc([N+](=O)[O-])c2)cc1 | 0 |
COc1ccc(NC(=O)C(=O)c2c(O)c3ccc(O)cc3oc2=O)c([N+](=O)[O-])c1 | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 |
COC(=O)c1ccccc1NC(=O)C(=O)CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 |
O=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1ccccc1[N+](=O)[O-] | 0 |
COc1ccc(NC(=O)C(=O)Cc2nc3ccc([N+](=O)[O-])cc3nc2O)c(OC)c1 | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)Cc1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
Nc1ccccc1C(=O)CCC1C(=O)NC(=S)NC1=O | 0 |
O=C(Nc1ccccc1[N+](=O)[O-])C(=NNc1cccc(Cl)c1)c1c(O)c2ccccc2oc1=O | 0 |
Cc1cccc(C(C)C)c1NC(=O)C(Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-])=NNC(=O)CC#N | 0 |
O=C(CC(=O)C(=O)Nc1ccccc1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 |
CC1(C)CC(=O)C(CC2C(=O)CCCC2=O)C(=O)C1 | 0 |
CC1(C)CC(=O)C(CC2C(=O)c3ccccc3C2=O)C(=O)C1 | 0 |
Cc1cc(S(=O)(=O)O)c(NC(=O)C(=O)Cc2cc(=O)oc3cc(O)ccc23)cc1Cl | 0 |
O=C(CCC1C(=O)NC(=S)NC1=O)c1ccc2ccccc2c1 | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)=NNC(=O)C[N+](C)(C)C.[Cl-] | 0 |
O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=NNc1cccc(Cl)c1)c1c(O)c2ccccc2oc1=O | 0 |
C[N+](C)(C)CC(=O)NN=C(Cc1nc2ccc(Cl)cc2nc1O)C1=Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(O)=N1.[Cl-] | 0 |
Cc1c(Cl)cccc1NC(=O)C(=O)c1c(O)c2ccc(O)cc2oc1=O | 0 |
COc1ccc(C(=O)C(CC2C(=O)NC(=O)NC2=O)c2ccc(OC)cc2)cc1 | 0 |
COC(=O)C(=NNc1cccc(Cl)c1)C(C(=O)C(=O)Nc1cccc(Cl)c1C)c1nc2ccccc2nc1C | 0 |
Cc1ccccc1NC(=O)C(=O)c1c(O)c2ccc(O)cc2oc1=O | 0 |
CCOc1ccccc1NC(=O)C(=O)c1c(O)c2ccc(O)cc2oc1=O | 0 |
O=C1NC(=O)C(CCC(=O)c2ccc3ccccc3c2)C(=O)N1 | 0 |
C[N+](C)(C)CC(=O)NN=C(Cc1nc2c3c(ccc2nc1O)C(=O)c1ccccc1C3=O)C(=O)Nc1ccc(Cl)c(Cl)c1.[Cl-] | 0 |
COC(=O)NN=c1cc(C(=O)Nc2ccc(C)c(C)c2)oc2cc(O)ccc12 | 0 |
C[N+](C)(C)CC(=O)NN=C(Cc1cc(=O)oc2cc(O)ccc12)C(=O)Nc1ccc(Cl)cc1.[Cl-] | 0 |
C[N+](C)(C)CC(=O)NN=c1cc(C(=O)Nc2ccc(N=O)cc2C#N)oc2cc(O)ccc12.[Cl-] | 0 |
C[N+](C)(C)CC(=O)NN=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.[Cl-] | 0 |
O=C(CC(=NNC(=O)C[n+]1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.[Cl-] | 0 |
CN(C)N=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(C(O)C(=NN(C)C)c2nc3ccc(Cl)cc3nc2O)cc1 | 0 |
O=[N+]([O-])c1ccc2nc(C(=NNc3ccccc3)C(O)c3ccc(C(O)C(=NNc4ccccc4)c4nc5ccc([N+](=O)[O-])cc5nc4O)cc3)cnc2c1 | 0 |
CN(C)NC1=C([N+](=O)[O-])C=NN(c2ccccc2)C1 | 0 |
CC(=NNC(=O)C[N+](C)(C)C)C(CN(C)C)C(=O)Nc1ccccc1.[Cl-] | 0 |
CCOc1ccc(-c2oc(C=NNS(=O)(=O)c3ccc(C)cc3)c([N+](=O)[O-])c2-c2ccc(OCC)cc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)NN=Cc2oc(-c3ccncc3)c(-c3ccncc3)c2[N+](=O)[O-])cc1 | 0 |
Cc1ccc(S(=O)(=O)NN=Cc2oc(-c3ccccc3Cl)c(-c3ccccc3Cl)c2[N+](=O)[O-])cc1 | 0 |
N=C(N)NN=Cc1oc(-c2ccc(S(=O)(=O)O)o2)c(-c2ccc(S(=O)(=O)O)o2)c1[N+](=O)[O-] | 0 |
CC(=NN(C=O)C[n+]1ccccc1)C(CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C.[Cl-] | 0 |
CC(=NNC(N)=S)C(CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C | 0 |
O=[N+]([O-])C(C=NNc1ccccc1)C=NNc1ccccc1 | 0 |
CC(=NNC(=O)C[n+]1ccccc1)C(CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C.[Cl-] | 0 |
CC(=NNC(=N)N)C(CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C | 0 |
C[N+](C)(C)CC(=O)NC(=O)NN=CC(CC#N)CN(Cc1ccccc1)Cc1ccccc1.[Cl-] | 0 |
C[N+](C)(C)CC(=O)NN=Cc1oc(-c2cccc([N+](=O)[O-])c2)c(-c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-].[Cl-] | 0 |
COc1cccc2nc3cc(C)c(C)cc3nc12 | 0 |
COc1ccc(Br)c2c1CC(C(=O)O)CC2 | 0 |
Oc1cccc2nc3cc(CN4CCOCC4)c(CN4CCOCC4)cc3nc12 | 0 |
COc1c2c(cc3nc4ccccc4nc13)CCC(C(C)(C)O)C2 | 0 |
CCOC(=O)CC1(C(=O)OCC)c2[nH]c3ccccc3c2CCN1Cc1ccccc1 | 0 |
COC(=O)CC1CC2(C(=O)OC)c3[nH]c4ccccc4c3CCN2C1=O | 0 |
CCOC(=O)C1C(=O)CN2CCc3c([nH]c4ccccc34)C12C(=O)OCC | 0 |
COC(=O)C1(C)NCCc2c1[nH]c1ccccc21 | 0 |
CCOC(=O)C12C(C(=O)O)=C(N)CN1CCc1c2[nH]c2ccccc12 | 0 |
COC(=O)C1(C2CCOC2=O)NCCc2c1[nH]c1ccccc21 | 0 |
CCOC(=O)C1C(=NN)CN2CCc3c([nH]c4ccccc34)C12C(=O)OCC | 0 |
COC(=O)C1(CC(=O)OC(C)(C)C)NCCc2c1[nH]c1ccccc21 | 0 |
COC(=O)C1(CC(=O)OCc2ccccc2)NCCc2c1[nH]c1ccccc21 | 0 |
COC(=O)C12c3[nH]c4ccccc4c3CCN1CC(=O)C2C(=O)OCc1ccccc1 | 0 |
C=CCC(C(=O)OC)C1(C(=O)OC)NCCc2c1[nH]c1ccccc21 | 0 |
CC(O)C1=CCC2c3[nH]c4ccccc4c3CCN2C1 | 0 |
C=CCC(C(=O)OCC)C1NCCc2c1[nH]c1ccccc21 | 0 |
C=CCC1C(=O)C(C(=O)OC)N2CCc3c([nH]c4ccccc34)C12 | 0 |
CCOC(=O)C12c3[nH]c4ccccc4c3CCN1CC1=NOC(=O)C12 | 0 |
C=CCC(C(=O)OC)C1(C(=O)OC)c2[nH]c3ccccc3c2CCN1Cc1ccccc1 | 0 |
CCOC(=O)C1C(=O)C(=O)N2CCc3c([nH]c4ccccc34)C12 | 0 |
CCOC(=O)C1C(=O)CN2CCc3c([nH]c4ccccc34)C12 | 0 |
O=C(CC(=O)C(=O)CC(=O)OCc1ccccc1)OCc1ccccc1 | 0 |
COC(=O)CC(CC(=O)C(=O)OC)C(=O)OC | 0 |
CN1CCOC(c2ccccc2)O1 | 0 |
Oc1nccc(CNC23CC4CC(CC(C4)C2)C3)c1O.[NaH] | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CC(N)C(=O)O.Cl | 0 |
CCN(CC)Cc1c(C=Cc2cc(OC)c(OC)c(OC)c2)ccc(OC)c1O.Cl | 0 |
NC(=S)NNC(=O)C(=Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NNC(N)=S)cc1)NC(=O)c1ccccc1 | 0 |
COC(=O)NN=Cc1oc(-c2cccc([N+](=O)[O-])c2)c(-c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-] | 0 |
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