smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ncnc2c1ncn2C1CC(O)C(CO)(C(F)(F)F)O1 | 0 |
Nc1ncnc2c1ncn2C1OC(CO)(C(F)(F)F)C(O)C1O | 0 |
Nc1ncnc2c1ncn2C1CC(O)C(CO)(C(F)(F)F)O1 | 0 |
Nc1nc(O)c2ncn(C3OC(CO)(C(F)(F)F)C(O)C3O)c2n1 | 0 |
OCC1(C(F)(F)F)OC(n2cnc3c(O)ncnc32)CC1O | 0 |
OCC1(C(F)(F)F)OC(n2cncn2)CC1O | 0 |
Cc1cn(C2C=CC(CO)(C(F)(F)F)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CCC(CO)(C(F)(F)F)O2)c(=O)[nH]c1=O | 0 |
CC1(CO)CCC(n2ccc(=N)[nH]c2=O)O1 | 1 |
Cc1cn(C2COC(C)(CO)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2C(CO)C(CO)C2(F)F)c(=O)[nH]c1=O | 0 |
Nc1ncnc2c1ncn2C1C(CO)C(CO)C1(F)F | 0 |
Nc1ncnc2c1ncn2C1OC2CSCC2(O)C1O | 0 |
Nc1ncnc2c1ncn2C1OC2CSCCC2(O)C1O | 0 |
Nc1ncnc2c1ncn2C1OC2(CCSC2)C(O)C1O | 0 |
COC1OC(CCC2NC(CO)C(O)C(O)C2O)C(O)C(O)C1O.Cl | 0 |
Cl.OCC1NC(CC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | 0 |
CC[N+](CC)(CC)CC.O=[Re+]12([SH+]CC[SH+]1)[SH+]CC[SH+]2 | 0 |
O=c1sc2c(s1)SSSSS2 | 0 |
COc1ccc(C=NNc2nnc3c(n2)c2ccccc2c2nn(-c4ccccc4Cl)nc23)cc1 | 0 |
CCOC(=O)C(C)c1nc2c(Cl)c3ncccc3cc2nc1O | 0 |
Cc1ccc2nc(C(C)C)c(O)nc2c1 | 0 |
CC(C)c1nc2cc(C(F)(F)F)ccc2nc1O | 0 |
CC(C)(C)C(O)=Cc1nc2ccc(C(F)(F)F)cc2nc1O | 0 |
CC(C)(C)C(O)=Cc1nc2cc(C(F)(F)F)ccc2nc1O | 0 |
Br.C(=NNC1=NCCCN1)c1ccc(-c2cn3cc(C=NNC4=NCCCN4)ccc3n2)cc1 | 0 |
Br.C(=Cc1ccc(-c2cn3cc(C=CC=NNC4=NCCN4)ccc3n2)cc1)C=NNC1=NCCN1 | 0 |
Br.C(=Cc1ccc(-c2cn3cc(C=CC=NNC4=NCCCN4)ccc3n2)cc1)C=NNC1=NCCCN1 | 0 |
Cl.N=C(c1ccc(-c2cn3cc(C(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1 | 1 |
Cl.N=C(C=Cc1ccc(-c2cn3cc(C=CC(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1 | 1 |
Cl.N=C(C=Cc1ccc(-c2cn3cc(C=CC(=N)N4CCOCC4)ccc3n2)cc1)N1CCOCC1 | 0 |
O=C(NN=Cc1cccs1)c1ccncc1 | 0 |
O=C(NN=Cc1ccc([N+](=O)[O-])s1)c1ccncc1 | 0 |
Cc1ccc(C=NNC(=O)c2ccncc2)s1 | 0 |
Cc1ccc(C2SCC(=O)N2NC(=O)c2ccncc2)s1 | 0 |
O=C(NN1C(=O)CSC1c1ccco1)c1ccncc1 | 0 |
O=C(NN=Cc1ccccn1)c1ccncc1 | 0 |
O=C(NN=Cc1cccnc1)c1ccncc1 | 0 |
O=C(NN=Cc1ccncc1)c1ccncc1 | 0 |
O=C(NN=Cc1ccco1)c1ccncc1 | 0 |
O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccncc1 | 0 |
O=C(NN=Cc1ccc[nH]1)c1ccncc1 | 0 |
c1cc(C2=NN[Ni-2]3(NN=C(c4ccncc4)[OH+]3)[OH+]2)ccn1 | 0 |
CC1=[N+]2N=C(c3ccncc3)[OH+][Cu-5]234(O)[OH+]C(c2ccncc2)=N[N+]3=C(C)c2cccc1[n+]24 | 0 |
CC1=[N+]2N=C(c3ccccc3)[OH+][Cu-5]234(O)[OH+]C(c2ccccc2)=N[N+]3=C(C)c2cccc1[n+]24 | 0 |
CC1=[N+]2N=C(c3ccccc3)[OH+][Ni-4]234(O)[OH+]C(c2ccccc2)=N[N+]3=C(C)c2cccc1[n+]24 | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccc(Cl)cc1)CCCC3 | 0 |
Cc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCCC4)cc1 | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccc(Cl)cc1)CCC3 | 0 |
Cc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCC4)cc1 | 0 |
COc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCC4)cc1 | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccccc1)CCCCC3 | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccc(Cl)cc1)CCCCC3 | 0 |
Cc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCCCC4)cc1 | 0 |
COc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCCCC4)cc1 | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccccc1)CCCC3 | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccccc1)-c1ccccc1CC3 | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccc(Cl)cc1)-c1ccccc1CC3 | 0 |
Cc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)-c2ccccc2CC4)cc1 | 0 |
COc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)-c2ccccc2CC4)cc1 | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccccc1)CCC3 | 0 |
COc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)-c2ccccc2C4)cc1 | 0 |
Cc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)-c2ccccc2C4)cc1 | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccccc1)-c1ccccc1C3 | 0 |
c1ccc2c(c1)nc1nc3c(cn12)CCCC3 | 0 |
N#Cc1c2c(cn3c1nc1ccccc13)CCCC2 | 0 |
c1nc2nc3c(cn2n1)CCCCC3 | 0 |
c1nc2nc3c(cn2n1)CCCC3 | 0 |
c1ccc2c(c1)nc1nc3c(cn12)CCCCC3 | 0 |
N#Cc1c2c(cn3c1nc1ccccc13)Cc1ccccc1-2 | 0 |
c1ccc2c(c1)Cc1cn3c(nc1-2)nc1ccccc13 | 0 |
N#Cc1c2c(cn3c1nc1ccccc13)CCCCC2 | 0 |
c1ccc2c(c1)Cc1cn3ncnc3nc1-2 | 0 |
N#Cc1cc2c(n(NS(=O)(=O)c3ccccc3)c1=O)CCCC2 | 0 |
N#Cc1cc2c(n(NS(=O)(=O)c3ccccc3)c1=O)CCCCC2 | 0 |
N#Cc1cc2c(n(NS(=O)(=O)c3ccccc3)c1=O)CCC2 | 0 |
Cc1ccc(S(=O)(=O)Nn2c3c(cc(C#N)c2=O)CCCC3)cc1 | 0 |
Cc1ccc(S(=O)(=O)Nn2c3c(cc(C#N)c2=O)CCCCC3)cc1 | 0 |
Cc1ccc(S(=O)(=O)Nn2c3c(cc(C#N)c2=O)CCC3)cc1 | 0 |
O=C(c1ccccc1)c1cc2c(nc1O)CCCCC2 | 0 |
O=C(c1ccccc1)c1cc2c(nc1O)CCCCCC2 | 0 |
O=C(c1ccc(Cl)cc1)c1cc2c(nc1O)CCCCC2 | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc([N+](C)(C)Cc5ccccc5[N+](=O)[O-])cc43)[nH]c2c(OC)c1OC.[Cl-] | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc([N+](C)(C)Cc5ccc([N+](=O)[O-])cc5)cc43)[nH]c2c(OC)c1OC.[Cl-] | 0 |
CCCN1CCN[Cr]123([O+]=C(C)[CH-]C(C)=[O+]2)[O+]=C(C)[CH-]C(C)=[O+]3.[O-][Cl+3]([O-])([O-])[O-] | 0 |
COc1cc(C=CC(=O)OCC(Br)C(OC(C)=O)c2ccc3c(c2)OCO3)cc(OC)c1OC | 0 |
CC1(CO)OC(n2cnc3cncnc32)CC1O | 1 |
O=C1c2cccnc2S(=O)(=O)N1c1ccc(Br)cc1 | 0 |
O=C1c2cccnc2S(=O)N1Cc1ccccc1 | 1 |
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cn(-c2ccccc2)nc1-c1ccccc1 | 0 |
CCOC(=O)c1c(C)nc2c(c1-c1cn(-c3ccccc3)nc1-c1ccccc1)C(=O)c1ccccc1-2 | 0 |
COc1cc(C2=C(C)C3CN(CC=C3c3ccc(Cl)cc3)C2)c(S(=O)(=O)O)cc1OC | 0 |
CCOC(=O)C1C(c2ccccc2)N(C)OC1(c1ccccc1)C(F)(F)F | 0 |
Cn1c(NS(=O)(=O)c2ccccc2)nc2ccccc21 | 0 |
Cn1c(=NS(=O)(=O)c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc21 | 0 |
O=S(=O)(Nc1nc2ccccc2n1S(=O)(=O)c1ccccc1)c1ccccc1 | 1 |
CC(=O)C(=NNc1ccc(Cl)cc1)C(C)=Nc1ccc(C)cc1 | 0 |
CN(C)C=Cc1ccncc1 | 0 |
O=c1c2ccc(Cl)cc2oc2c(CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)cccc12 | 0 |
O=c1c2ccc(Cl)cc2oc2c(CNc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cccc12 | 0 |
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