smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCOC(=O)C1C(c2ccccc2)N(C)OC1(c1ccccc1)C(F)(F)F | CI | 0 |
COc1cc(C2=C(C)C3CN(CC=C3c3ccc(Cl)cc3)C2)c(S(=O)(=O)O)cc1OC | CI | 0 |
CCOC(=O)c1c(C)nc2c(c1-c1cn(-c3ccccc3)nc1-c1ccccc1)C(=O)c1ccccc1-2 | CI | 0 |
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cn(-c2ccccc2)nc1-c1ccccc1 | CI | 0 |
O=C1c2cccnc2S(=O)N1Cc1ccccc1 | CM | 1 |
COc1cc(C=CC(=O)OCC(Br)C(OC(C)=O)c2ccc3c(c2)OCO3)cc(OC)c1OC | CI | 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-] | CI | 0 |
O=C(c1ccccc1)c1cc2c(nc1O)CCCCCC2 | CI | 0 |
c1ccc2c(c1)Cc1cn3ncnc3nc1-2 | CI | 0 |
N#Cc1c2c(cn3c1nc1ccccc13)CCCCC2 | CI | 0 |
c1ccc2c(c1)Cc1cn3c(nc1-2)nc1ccccc13 | CI | 0 |
N#Cc1c2c(cn3c1nc1ccccc13)Cc1ccccc1-2 | CI | 0 |
c1ccc2c(c1)nc1nc3c(cn12)CCCCC3 | CI | 0 |
c1nc2nc3c(cn2n1)CCCC3 | CI | 0 |
c1nc2nc3c(cn2n1)CCCCC3 | CI | 0 |
c1ccc2c(c1)nc1nc3c(cn12)CCCC3 | CI | 0 |
CC1=[N+]2N=C(c3ccccc3)[OH+][Ni-4]234(O)[OH+]C(c2ccccc2)=N[N+]3=C(C)c2cccc1[n+]24 | CI | 0 |
CC1=[N+]2N=C(c3ccccc3)[OH+][Cu-5]234(O)[OH+]C(c2ccccc2)=N[N+]3=C(C)c2cccc1[n+]24 | CI | 0 |
CC1=[N+]2N=C(c3ccncc3)[OH+][Cu-5]234(O)[OH+]C(c2ccncc2)=N[N+]3=C(C)c2cccc1[n+]24 | CI | 0 |
c1cc(C2=NN[Ni-2]3(NN=C(c4ccncc4)[OH+]3)[OH+]2)ccn1 | CI | 0 |
O=C(NN=Cc1ccc[nH]1)c1ccncc1 | CI | 0 |
O=C(NN=Cc1ccncc1)c1ccncc1 | CI | 0 |
O=C(NN=Cc1cccnc1)c1ccncc1 | CI | 0 |
O=C(NN=Cc1ccccn1)c1ccncc1 | CI | 0 |
O=C(NN1C(=O)CSC1c1ccco1)c1ccncc1 | CI | 0 |
Cc1ccc(C2SCC(=O)N2NC(=O)c2ccncc2)s1 | CI | 0 |
Cl.N=C(C=Cc1ccc(-c2cn3cc(C=CC(=N)N4CCOCC4)ccc3n2)cc1)N1CCOCC1 | CI | 0 |
Cl.N=C(C=Cc1ccc(-c2cn3cc(C=CC(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1 | CM | 1 |
Cl.N=C(c1ccc(-c2cn3cc(C(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1 | CM | 1 |
Br.C(=Cc1ccc(-c2cn3cc(C=CC=NNC4=NCCCN4)ccc3n2)cc1)C=NNC1=NCCCN1 | CI | 0 |
Br.C(=Cc1ccc(-c2cn3cc(C=CC=NNC4=NCCN4)ccc3n2)cc1)C=NNC1=NCCN1 | CI | 0 |
Br.C(=NNC1=NCCCN1)c1ccc(-c2cn3cc(C=NNC4=NCCCN4)ccc3n2)cc1 | CI | 0 |
COc1ccc(C=NNc2nnc3c(n2)c2ccccc2c2nn(-c4ccccc4Cl)nc23)cc1 | CI | 0 |
O=c1sc2c(s1)SSSSS2 | CI | 0 |
CC[N+](CC)(CC)CC.O=[Re+]12([SH+]CC[SH+]1)[SH+]CC[SH+]2 | CI | 0 |
Cl.OCC1NC(CC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | CI | 0 |
COC1OC(CCC2NC(CO)C(O)C(O)C2O)C(O)C(O)C1O.Cl | CI | 0 |
Nc1ncnc2c1ncn2C1OC2(CCSC2)C(O)C1O | CI | 0 |
Nc1ncnc2c1ncn2C1OC2CSCCC2(O)C1O | CI | 0 |
Nc1ncnc2c1ncn2C1OC2CSCC2(O)C1O | CI | 0 |
Cc1cn(C2COC(C)(CO)O2)c(=O)[nH]c1=O | CI | 0 |
N=c1[nH]cc(Sc2ccccc2C(=O)O)s1 | CI | 0 |
N=c1[nH]c2c(=O)c3ccccc3sc2s1 | CI | 0 |
CC(=O)Nc1nc2c(=O)c3ccccc3sc2s1 | CI | 0 |
CN1CCc2c(sc3nc(Nc4ccccc4)n(N)c(=O)c23)C1 | CI | 0 |
CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCN(C)C2 | CI | 0 |
CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2 | CI | 0 |
CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2 | CI | 0 |
CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 | CI | 0 |
O=c1c(-c2ccccc2)c(SCc2cc(O)nc(O)n2)n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
CCOC(=O)c1c(SCc2cc(O)nc(O)n2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CM | 1 |
O=C(c1cccs1)N(C(=S)OCc1ccccn1)c1ccccc1 | CI | 0 |
O=C(c1ccco1)N(C(=S)OCc1ccccn1)c1ccccc1 | CI | 0 |
CC(C)(C)C(=O)N(C(=S)OCc1ccccn1)c1ccccc1 | CI | 0 |
O=C(c1cccs1)N1CCCN(C(=O)c2cccs2)C1=S | CI | 0 |
O=C(c1ccco1)N1CCCN(C(=O)c2ccco2)C1=S | CI | 0 |
O=C(c1cccs1)N(C(=O)N1CCC(c2ccccc2)CC1)c1ccccc1 | CI | 0 |
O=C(c1ccco1)N(C(=O)N1CCC(c2ccccc2)CC1)c1ccccc1 | CI | 0 |
CC(C)(Oc1ccc(Cl)cc1)C(=O)N(C(=O)N1CCC(c2ccccc2)CC1)c1ccccc1 | CI | 0 |
O=C(c1cccs1)N(C(=O)N1CCCCC1)c1ccccc1 | CI | 0 |
O=C(c1ccco1)N(C(=O)N1CCCCC1)c1ccccc1 | CI | 0 |
CC(C)(Oc1ccc(Cl)cc1)C(=O)N(C(=O)N1CCCCC1)c1ccccc1 | CI | 0 |
CC(=O)Oc1c(C)c2c(c3ccccc13)OC(C)(C)C2 | CI | 0 |
Clc1c2ncccc2cc2nn[nH]c12 | CI | 0 |
O=C(O)C(F)(F)F.c1ccc(CNCCCNCCCCNCCCNCc2ccccc2)cc1 | CI | 0 |
O=C(OCc1ccccc1)N(CCCCN(CCCNCc1ccccc1)C(=O)OCc1ccccc1)CCCNCc1ccccc1 | CI | 0 |
O=C(O)C(F)(F)F.c1ccc(CNCCCCNCCCNCc2ccccc2)cc1 | CI | 0 |
COC(=O)c1ccn2c(N(C)C)[n+]3ccc(C(=O)OC)cc3c2c1.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
COC(=O)[n+]1cc2c3ccccn3c(N(C)C)[n+]2c2ccccc21.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
CCc1c(CNC2=NCCN2)c(CC)c(CNC2=NCCN2)c(CC)c1CNC1=NCCN1.Cl | CI | 0 |
Cc1ccccc1C(O)(c1nccn1C)c1nccn1C | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(CNC(=S)NCc2cccc(CNC(=S)NCc3ccccc3)c2)cc1 | CI | 0 |
COC1(OC)c2occc2C(=N)c2ccc(=O)oc21 | CI | 0 |
C=C1CCC=C(C(=O)O)CCC2C1CC2(C)C | CI | 0 |
O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1 | CI | 0 |
CC(C)(C)c1cc(-c2cc(C(C)(C)C)[nH]n2)[nH]n1 | CI | 0 |
COC(=O)C1C(C(=O)OC)C2(OC(c3ccc(Cl)cc3)=CC2=O)C12OC(c1ccc(Cl)cc1)=CC2=O | CI | 0 |
O=c1[nH]c2nc[nH]c2c(=O)n1C1CCCCC1 | CI | 0 |
NC(=O)c1ncn2c1CNC(=O)C2 | CI | 0 |
CC(=O)n1nc(-c2[nH]c(C)c(-c3nn(C(C)=O)c(=S)o3)c2C)oc1=S | CI | 0 |
C1COC2SC3=C(SC(=C4SC5=C(SCCS5)S4)S3)SC2O1 | CI | 0 |
C1CSC2=C(S1)SC1=C(S2)SC(=C2SC3=C(SC4=C(SCCS4)S3)S2)S1 | CI | 0 |
CC1c2cc(c3c(c2O)CN(C(C)C2CCCCC2)CO3)C(C)c2cc(c3c(c2O)CN(C(C)C2CCCCC2)CO3)C(C)c2cc(c3c(c2O)CN(C(C)C2CCCCC2)CO3)C(C)c2cc1c1c(c2O)CN(C(C)C2CCCCC2)CO1 | CI | 0 |
CCOP(=O)(OCC)c1ccc(O)nc1-c1cccs1 | CI | 0 |
CSC1=NC(c2ccccc2)CS1 | CI | 0 |
CCOC(=O)C1=CNC(=C(C)C(=O)OC)SC1C(=O)OCC | CI | 0 |
N#CC1=C(C#N)C(=C(C#N)C(C#N)C#N)NC1=N.[NaH] | CI | 0 |
COC(=O)c1sc2c(=O)c(C(=O)OC)c(C(=O)OC)sc2c(=O)c1C(=O)OC | CI | 0 |
Cc1nc2c(ccc3[nH]c4ccccc4c32)s1 | CI | 0 |
CCN1CCN(c2nc3ccccc3c3c2CCOc2ccccc2-3)CC1 | CI | 0 |
COc1cc2c(SCCN(C)C)nc3ccccc3c2c2ccccc12 | CI | 0 |
Cn1nc2ccc(Nc3cc(O)nc4ccc5nn(C)nc5c34)cc2n1 | CI | 0 |
COC(=O)c1cc(=O)n(-c2ccc3nn(C)nc3c2)cc1C(=O)OC | CI | 0 |
FC(F)(F)c1cccnc1Sc1nc2ccccc2s1 | CI | 0 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCNc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCCN(CCC)C1CCc2c(ccc3cc[nH]c23)C1 | CI | 0 |
Cn1c(=O)c2sc3c4sc5c(=O)n(C)c6ccccc6c5c4sc3c2c2ccccc21 | CI | 0 |
Cn1c(=O)c2sc3cc4c(cc3c2c2ccccc21)sc1c(=O)n(C)c2ccccc2c14 | CI | 0 |
Cc1cccc(CP(Cc2cccc(C)c2)CC2(Cp3c4ccccc4c4ccccc43)COC2)c1 | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCNC(=O)Cn3c(=O)n(C)c(=O)c4c3nc3c(c(=O)n(C)c(=O)n3C)[n+]4[O-])c2c1 | CI | 0 |
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