smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
N#CC(=C(c1ccccc1)c1ccccn1)c1ccccc1 | CI | 0 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1=O | CI | 0 |
CC12CCC3C(CCC4=CC(=O)C=CC43O)C1CCC2=O | CI | 0 |
NC(=O)C(c1ccccc1)N1CCOCC1 | CI | 0 |
COc1ccc(C(C(N)=O)N2CCOCC2)cc1 | CI | 0 |
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1.O=S(=O)(O)O | CI | 0 |
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1.O=S(=O)(O)O | CI | 0 |
CC1=CC(C)(C)NC(=S)N1c1ccccc1O | CI | 0 |
CC1=CC(C)(C)NC(=S)N1c1ccc(N(C)C)cc1 | CI | 0 |
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C | CI | 0 |
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(CO)C(=O)CC12C | CI | 0 |
Cc1cc(NC(=O)Nc2ccc(N=Nc3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1 | CM | 1 |
Cc1cc(NC(=O)Nc2ccc(N=Nc3cc(S(=O)(O)=[OH+])c4cccc(S(=O)(O)=[OH+])c4c3)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(O)=[OH+])c2c1.[GaH3] | CI | 0 |
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1 | CI | 0 |
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1 | CI | 0 |
O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1 | CI | 0 |
CN1C(=O)C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc21 | CI | 0 |
O=C(Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1)c1ccc(N=Nc2ccc3c(S(=O)(=O)O)cccc3c2O)cc1 | CM | 1 |
CC(=O)Nc1cc2c(O)c(N=Nc3ccc(C(=O)Nc4ccc(N=Nc5ccc(S(=O)(=O)O)cc5)cc4)cc3)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O | CA | 1 |
O=C(Nc1ccc2cc(S(=O)(=O)O)ccc2c1)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)cc1 | CI | 0 |
CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(C(=O)Nc4ccc5cc(S(=O)(=O)O)ccc5c4)cc3)c(O)c12 | CI | 0 |
COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O | CI | 0 |
COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(N)=C(OC)C3=O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C | CI | 0 |
CCOC(=O)N1C2c3ccccc3C(c3ccccc32)N1C(=O)OCC | CI | 0 |
COC(=O)N1C2c3ccccc3C(c3ccccc32)N1C(=O)OC | CI | 0 |
CC12CCC(O1)C1C(=O)OC(=O)C12 | CI | 0 |
CC12C(=O)OC(=O)C1(C)C1CCC2O1 | CI | 0 |
NN=C(CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 | CI | 0 |
O=S(=O)(CC(=NO)c1ccccc1)c1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccc(CSCc2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
COc1ccc(CSCc2cc(OC)c(OC)c(OC)c2)cc1 | CI | 0 |
Cc1ccc(-c2cssc2=S)cc1 | CI | 0 |
S=c1sscc1-c1ccccc1 | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCc3ccccc3)c2c1O | CI | 0 |
COC(=O)C(Cc1ccccc1)N=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NC(Cc5ccccc5)C(=O)OC)c4c3O)c(O)c12 | CI | 0 |
Nc1ccc2[se]nc3c2c1C(=O)c1ccccc1-3 | CI | 0 |
O=C(O)c1ccc2c3c(n[se]c13)-c1ccccc1C2=O | CI | 0 |
Nc1c(Br)cc2snc3c2c1C(=O)c1ccccc1-3 | CI | 0 |
Cc1ccc2c3c(nsc13)-c1ccccc1C2=O | CI | 0 |
CC1=CC2=[N+]3C1=Cc1cc(C)c4n1[Co-2]31n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2 | CI | 0 |
C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)O)c4n1[Co-2]31n3c(c(C)c(C=C)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)O)=C2C | CI | 0 |
Oc1cc(O)c2c(ccc3ccccc32)n1 | CI | 0 |
COc1cnc2cc(C(=O)O)c3c([N+](=O)[O-])cccc3c2c1 | CI | 0 |
O=C1C(CN2CCCCC2)CCCC1CN1CCCCC1 | CI | 0 |
Br.O=C1C(CN2CCCCC2)CCCC1CN1CCCCC1 | CI | 0 |
O=C1C(CN(Cc2ccccc2)Cc2ccccc2)CCCC1CN(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
Cl.O=C1C(CN(Cc2ccccc2)Cc2ccccc2)CCCC1CN(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
O=C1C(CN2CCOCC2)CCCC1CN1CCOCC1 | CI | 0 |
Cl.O=C1C(CN2CCOCC2)CCCC1CN1CCOCC1 | CI | 0 |
O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CCN(CC)CCNC(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(=O)NCCN(CC)CC | CI | 0 |
CCN(CC)CCNc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1 | CI | 0 |
Cn1c(=O)c2nc(NN)[nH]c2n(C)c1=O | CI | 0 |
C#CC1(O)CCC2C3CCC4=CCCCC4C3CCC21C | CI | 0 |
CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CCCCC4(C)C3CCC21C | CI | 0 |
O=S(=O)(O)c1ccc(NNc2ccc(S(=O)(=O)O)cc2)cc1 | CI | 0 |
COc1ccc(NN(O)c2ccc(OC)cc2)cc1 | CI | 0 |
OC1(c2ccccc2)Oc2ccccc2C(c2ccccc2)C1c1ccccc1 | CI | 0 |
Cc1ccc2c(c1)C(O)(c1ccccc1)C(c1ccccc1)C(c1ccccc1)O2 | CI | 0 |
OC1(c2ccccc2)CC(c2ccccc2)c2ccccc2O1 | CI | 0 |
Oc1cc(O)c(C2c3ccc(O)cc3OC(c3ccc(O)c(O)c3)C2O)c(O)c1 | CI | 0 |
COc1cc(C2OCC3C(c4ccc(O)c(OC)c4)OCC23)ccc1O | CI | 0 |
COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC | CI | 0 |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1 | CM | 1 |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(O)=[OH+])cc(S(=O)(O)=[OH+])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(O)=[OH+])cc(S(=O)(O)=[OH+])c45)ccc3C)c2)c1.[GaH3] | CI | 0 |
[O-][n+]1c2ccccc2[n+]([O-])c2c3ccccc3[nH]c21 | CI | 0 |
Cc1ccc2[nH]c3c(c2c1)[n+]([O-])c1ccccc1[n+]3[O-] | CI | 0 |
CC(CCC(C)OS(=O)(=O)c1ccc(F)cc1)OS(=O)(=O)c1ccc(F)cc1 | CI | 0 |
O=S(=O)(OCCCCOS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 | CI | 0 |
c1ccc(-c2nc3sc(-c4ccccn4)nc3s2)nc1 | CI | 0 |
Cc1cccc(-c2nc3sc(-c4cccc(C)n4)nc3s2)n1 | CI | 0 |
O=C(O)c1nc2sc(C(=O)O)nc2s1 | CI | 0 |
CC(C)(CCC#N)c1nc2sc(C(C)(C)CCC#N)nc2s1 | CI | 0 |
O=[N+]([O-])c1ccc(C=Cc2ccc(N=Nc3ccc(C=Cc4ccc([N+](=O)[O-])cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | CA | 1 |
Nc1ccc(C=Cc2ccc(N=Nc3ccc(C=Cc4ccc(N)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CI | 0 |
N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1 | CI | 0 |
Cl.Nc1ccccc1OCCCOc1ccccc1N | CI | 0 |
CC(N)C(=O)NC1C(C)OC(=O)C2=C(O)CC(O)C(O)C21 | CI | 0 |
CC(N)C(=O)NC1C2C(=C(O)CC(O)C2O)C(=O)OC1(C)C(Cl)Cl | CI | 0 |
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O | CI | 0 |
CC(C)O.CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O | CI | 0 |
O=S1(=O)Oc2cccc3cccc1c23 | CI | 0 |
O=[N+]([O-])c1ccc2c3c(cccc13)S(=O)(=O)O2 | CI | 0 |
CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O | CI | 0 |
CC1(C)OC2=C(CC1Br)C(=O)C(=O)c1ccccc12 | CI | 0 |
NS(=O)(=O)c1cc2c(cc1Cl)=NC=NS=2(=O)O | CI | 0 |
CC1=NS(=O)(O)=c2cc(Cl)ccc2=N1 | CI | 0 |
Oc1cc2c(nn1)CCCC2 | CI | 0 |
COc1cc2c(nn1)CCCC2 | CI | 0 |
O=C(O)C1C2c3ccccc3C(O)C1(C(=O)O)c1ccccc12 | CI | 0 |
CC(=O)OC1c2ccccc2C2c3ccccc3C1C2(C)C(Cl)(Cl)Cl | CI | 0 |
CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1 | CI | 0 |
CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1OC | CI | 0 |
CCCCOP(=S)(OCCCC)SC1(SC)SSC=C1CC(C)(C)C | CI | 0 |
ClC1=C(Cl)C(Cl)(Cl)SS1 | CI | 0 |
N#CC1(c2ccccc2)CCN(Cc2ccccc2)CC1 | CI | 0 |
CCOC(=O)C1(c2ccccc2)CCN(Cc2ccccc2)CC1 | CI | 0 |
CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2 | CI | 0 |
CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CC(O)C(=O)O2 | CI | 0 |
Cc1cc(O)c(C#N)c2c(C#N)c(=N)[nH]n12 | CI | 0 |
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