smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)Oc1ccc(-c2oc3c(C4C=C(C)CC(c5ccc(OC(C)=O)cc5OC(C)=O)C4C(=O)c4ccc(OC(C)=O)c(CC=C(C)C)c4OC(C)=O)c(OC(C)=O)cc(OC(C)=O)c3c(=O)c2CC=C(C)C)c(OC(C)=O)c1 | CI | 0 |
CC(C)(C)C1=CC(=NN=c2scc(-c3ccccc3)n2-c2ccccc2)C=C(C(C)(C)C)C1=O | CI | 0 |
Cc1cc(C)c(-n2c(-c3ccc(Br)cc3)csc2=NN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c(C)c1 | CI | 0 |
Cc1cc(C)c(-n2c(-c3ccccc3)csc2=NN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c(C)c1 | CI | 0 |
Cc1cc(=O)oc2cc(OCCCOc3ccc4c(C)cc(=O)oc4c3)ccc12 | CI | 0 |
Cc1cc(=O)oc2c(C)c(OCCCOc3ccc4c(C)cc(=O)oc4c3C)ccc12 | CI | 0 |
CCCCCCc1cc2c(C)c(C)c(=O)oc2cc1OCCCOc1cc2oc(=O)c(C)c(C)c2cc1CCCCCC | CI | 0 |
CC1NC(=O)c2cc(O)n(C)c(=O)c21 | CI | 0 |
CC1c2c(cc(O)n(C)c2=O)C(=O)N1C | CI | 0 |
CC(=O)Oc1cc2c(c(=O)n1C)C(C)N(C)C2=O | CI | 0 |
C=CN1C(=O)OCC1c1ccccc1 | CI | 0 |
COC(=O)CC(C(C(=O)OC)C(=O)OC)N1C(=O)OCC1c1ccccc1 | CI | 0 |
CC=CC(=O)N1C(=O)OCC1c1ccccc1 | CI | 0 |
COC(=O)C1=CCC(n2cnc3c(N)ncnc32)CC1 | CI | 0 |
COC(=O)C1=CCC(n2cnc3c(Cl)nc(N)nc32)CC1 | CI | 0 |
Nc1nc(Cl)c2ncn(C3CC=C(CO)CC3)c2n1 | CI | 0 |
Cc1cnc2c(c1)C(=O)C1=C(OC(C)(C)CC1O)C2=O | CI | 0 |
CC1(C)CC(O)C2=C(O1)C(=O)c1ncccc1C2=O | CI | 0 |
Cc1ccnc2c1C(=O)C1=C(OC(C)(C)CC1O)C2=O | CI | 0 |
CNN=C(C)C(CN1CCCCC1)C(C1=C(O)c2ccccc2OC1)c1ccccc1.Cl | CI | 0 |
COC(=O)NN=C(C)C(CN1CCCCC1)C(C1=C(O)c2ccccc2OC1)c1ccccc1.Cl | CI | 0 |
CC(=NNC(N)=S)C(CN1CCCCC1)C(C1=C(O)c2ccccc2OC1)c1ccccc1.Cl | CI | 0 |
CCOC(=O)C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccco1 | CI | 0 |
COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2C(=O)O)o1 | CI | 0 |
CCOC(=O)C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(OC)o1 | CI | 0 |
COc1cc(C2(C)SCCCS2)cc(OC)c1OC | CI | 0 |
COc1cc(C2(C)SCCCS2)c(I)c(OC)c1OC | CI | 0 |
COc1ccc(C2(CC(C)O)SCCCS2)cc1 | CI | 0 |
COc1cc(C(C)O)c[n+](Cc2ccccc2)c1.[ClH2+] | CI | 0 |
CC(O)c1ccc[n+](Cc2ccccc2)c1.[Cl-] | CI | 0 |
Oc1ccc[n+](Cc2ccccc2)c1.[Br-] | CI | 0 |
CCOC(=O)C1C(=O)CN2CCc3c([nH]c4ccccc34)C12C(=O)OCC | CI | 0 |
C=CCC1C(=O)C(C(=O)OC)N2CCc3c([nH]c4ccccc34)C12 | CI | 0 |
CCOC(=O)C1C(=O)CN2CCc3c([nH]c4ccccc34)C12 | CI | 0 |
CCOc1ccc(-c2oc(C=NNS(=O)(=O)c3ccc(C)cc3)c([N+](=O)[O-])c2-c2ccc(OCC)cc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=Cc2oc(-c3ccccc3Cl)c(-c3ccccc3Cl)c2[N+](=O)[O-])cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=Cc2oc(-c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1 | CI | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
COC(=O)c1ccccc1NC(=O)C(=O)CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=C(CC(=O)C(=O)Nc1ccccc1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=[N+]([O-])c1ccc2nc(C(=NNc3ccccc3)C(O)c3ccco3)c(O)nc2c1 | CI | 0 |
O=[N+]([O-])c1ccc2nc(O)c(C(=NNc3ccccc3)C(O)c3ccco3)nc2c1 | CI | 0 |
Oc1nc2cc(Cl)ccc2nc1C(=NNc1ccccc1)C(O)c1ccco1 | CI | 0 |
O=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccco1 | CI | 0 |
O=C(c1nc2ccccc2nc1O)C(O)c1ccco1 | CI | 0 |
O=C(c1nc2cc([N+](=O)[O-])ccc2nc1O)C(O)c1ccco1 | CI | 0 |
Cc1cccc(C)c1NC(=O)C(=O)Nn1c(NN)nc2ccccc2c1=O | CI | 0 |
NNc1nc2ccccc2c(=O)n1NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
NC(=O)NNc1nc2ccccc2c(=O)n1NC(=O)C(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
COc1cccc(NC(=O)C(Cc2nc3ccccc3nc2C)=NNC(=O)C[n+]2ccccc2)c1.[Cl-] | CI | 0 |
O=C(C[n+]1ccccc1)NN=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.[Cl-] | CI | 0 |
Cc1ccc(NC(=O)C(Cc2nc3ccc([N+](=O)[O-])cc3nc2O)=NNC(=O)C[n+]2ccccc2)c(C)c1.[Cl-] | CI | 0 |
COc1cccc(NC(=O)C(=O)C2C=CCS2(=O)=O)c1 | CI | 0 |
Cc1cc(S(=O)(=O)O)c(NC(=O)C(=O)C2C=CCS2(=O)=O)cc1Cl | CI | 0 |
O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)C1C=CCS1(=O)=O | CI | 0 |
CC1(C)OCC(C(O)C2OC(C)(C)OC2C=NO)O1 | CI | 0 |
CCOC(=O)C=CC1OC(C)(C)OC1C(O)C1COC(C)(C)O1 | CI | 0 |
CC1(C)OCC(C(O)C2OC(C)(C)OC2C=O)O1 | CI | 0 |
CC1=CCC2(C#N)CCC1C2O | CI | 0 |
CC1(O)C=CC2CCC1C2O | CI | 0 |
CCOP(=O)(OCC)OC1C=CC2CCC1C2 | CI | 0 |
N=S(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] | CI | 0 |
Cl.N=S(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] | CI | 0 |
Cl.N=S(c1ccccc1)c1ccccc1[N+](=O)[O-] | CI | 0 |
COc1ccc(NC(=O)C(=O)Cc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2CC(=O)C(=O)Nc2ccc(OC)cc2OC)c(OC)c1 | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)C(=O)Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1CC(=O)C(=O)Nc1ccc(Cl)cc1C | CI | 0 |
O=C(Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1CC(=O)C(=O)Nc1cc(Cl)ccc1Cl)C(=O)Nc1cc(Cl)ccc1Cl | CI | 0 |
CC(C)(C)C#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(O)(=[OH+])C(F)(F)F | CI | 0 |
BrCC=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[BrH2+] | CI | 0 |
COC(=O)CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] | CI | 0 |
COc1nc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(-c2csc(=N)[nH]2)c(=O)n1C | CI | 0 |
COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(-c2csc(=N)[nH]2)c(=O)n1C | CI | 0 |
CSc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(-c2csc(=N)[nH]2)c(=O)n1C | CI | 0 |
CC(C)(Oc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1c(Cl)cccc1Cl | CI | 0 |
O=C(COc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1)Nc1c(Cl)cccc1Cl | CI | 0 |
CC(C)(Oc1ccc(C=CC(=O)c2ccccc2)cc1)C(=O)Nc1c(Cl)cccc1Cl | CI | 0 |
O=C(COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)N1CCN(c2ccccc2)CC1 | CI | 0 |
O=C(COc1ccc2c(=O)cc(-c3ccc(Cl)cc3)oc2c1)N1CCN(c2ccccc2)CC1 | CI | 0 |
CC(C)(Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1)C(=O)N1CCN(c2ccccc2)CC1 | CI | 0 |
O=C(C=Cc1ccc(OCCCCCCCCCCOc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCCCCCCCCCCOc3ccc(C=CC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCCCCCCCCCCOc3ccc(C=CC(=O)c4ccc(OC)c(OC)c4)cc3)cc2)c(OC)c1 | CI | 0 |
N#Cc1ccc(OCCSCCCCCCCCCCSCCOc2ccc(C#N)cc2)cc1 | CI | 0 |
c1ccc(OCCSCCCCCCCCCCSCCOc2ccccc2)cc1 | CI | 0 |
Clc1ccc(OCCSCCCCCCCCCCSCCOc2ccc(Cl)cc2)cc1 | CI | 0 |
Nc1nc2c(N)cc(C(F)(F)F)cc2nc1-c1ccccc1 | CI | 0 |
COc1ccc2nc(-c3ccccc3)c(O)nc2c1 | CI | 0 |
Oc1nc2ccc(C(F)(F)F)cc2nc1-c1ccccc1 | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(N=Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)OCC | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(N=Cc2nc3ccccc3nc2-c2ccccc2)cc1)C(=O)OCC | CI | 0 |
CCOC(=O)CC(NCc1ccc(N=Cc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1)C(=O)OCC | CI | 0 |
O=C(C=Cc1ccccc1)c1ccc(NCc2nc3ccccc3[nH]2)cc1 | CI | 0 |
O=C(C=Cc1ccc(Br)cc1)c1ccc(NCc2nc3ccccc3[nH]2)cc1 | CI | 0 |
O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(NCc2nc3ccccc3[nH]2)cc1 | CI | 0 |
CCOC(=O)C(C(C)=O)=C1NC(C(=O)OCC)CS1 | CI | 0 |
CCOC(=O)C(C(=O)OCC)=C1NC(C(=O)OCC)CS1 | CI | 0 |
O=[N+]([O-])C(=C1NCCS1)C(Cl)=C(Cl)Cl | CI | 0 |
CC(=O)C=C1Nc2ccccc2N1 | CI | 0 |
O=[N+]([O-])C(=C1Nc2ccccc2N1)C(Cl)=C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(Cl)=CC(=C1Nc2ccccc2N1)[N+](=O)[O-] | CI | 0 |
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