smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CSc1c(C(N)=S)c(=N)[nH]n1-c1ccccc1 | CI | 0 |
CC(=O)c1c(=O)n(-c2ccc(C)cc2)c(O)c2c(=N)[nH][nH]c12 | CM | 1 |
O=C(NNC(=O)c1ccccn1)c1ccccn1 | CI | 0 |
O=C(NNCC(O)COc1ccccc1)c1ccccc1 | CI | 0 |
OCC1CC(F)C(n2cnc3c(NC4CC4)ncnc32)O1 | CI | 0 |
CCSc1nc(=Cc2ccco2)c2nnnn12 | CI | 0 |
CN(C)c1ccc(C=NNC2=NC(=Cc3ccco3)C(=O)N2)cc1 | CI | 0 |
N#Cc1c(-c2ccccc2)cn(C(=O)c2ccccc2)c1N | CI | 0 |
CCSc1nc(=Cc2ccco2)c2nncn12 | CI | 0 |
CCSC1=NC(=Cc2ccco2)C(Nc2ccc(C)cc2)=N1 | CI | 0 |
CCSC1=NC(=Cc2ccccc2O)C(Nc2ccc(C)cc2)=N1 | CI | 0 |
CN(C)c1ccc(C=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1 | CI | 0 |
C=C1C(OC(C)=O)CC(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O | CI | 0 |
CCCCCCCCCCCCCCCCCCOP1(=O)OCCO1 | CI | 0 |
CC(=[N+]1N=C(c2ccncc2)[OH+][Ni-2]12[OH+]C(c1ccncc1)=N[N+]2=C(C)C(F)(F)F)C(F)(F)F | CI | 0 |
CC(=[N+]1N=C(c2ccncc2)[OH+][Cu-3]12[OH+]C(c1ccncc1)=N[N+]2=C(C)C(F)(F)F)C(F)(F)F | CI | 0 |
Cl.N=C(N)SCc1ccc2c(c1)S(=O)(=O)c1ccccc1O2 | CI | 0 |
CSC(Cc1ccc2c(c1)Sc1ccccc1O2)=[N+]1CCOCC1.[I-] | CI | 0 |
S=C(Cc1ccc2c(c1)Sc1ccccc1O2)N1CCOCC1 | CI | 0 |
CN(C)CCn1c(=O)c2ccc(NCCN3CCNCC3)c3c(=O)c4ccccc4n(c1=O)c23.Cl | CI | 0 |
ClC1=NN=C(c2c[nH]c3ccccc23)CC1NCc1ccccc1 | CI | 0 |
O=C1NN=C(c2c[nH]c3ccccc23)CC1NCc1ccccc1 | CI | 0 |
CC1=NNC(=O)C1C1C=C(c2c[nH]c3ccccc23)OC1=O | CI | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN=C1NCc1ccccc1 | CI | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=Nn2c(-c3ccccc3)nnc21 | CI | 0 |
CC1=NNC(=O)C1C1(C(=O)O)CC(c2c[nH]c3ccccc23)=NC(=S)N1 | CI | 0 |
CC1=NNC(=O)C1C(CC(=NO)c1c[nH]c2ccccc12)C(=O)O | CI | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN(c2ccccc2)C1=O | CI | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NNC1=S | CI | 0 |
CC1=NNC(=O)C1C(CC(=O)c1c[nH]c2ccccc12)C(=O)O | CI | 0 |
CC(C)=CC=C1CS(=O)(=O)C=C1C | CI | 0 |
CC1=CCS(=O)(=O)C1C(O)C1=C(C)CCCC1(C)C | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(N=Nc3c(Nc4ccccc4)nn(-c4ccc(S(=O)(=O)Nc5ccncn5)cc4)c3C)cc2)no1 | CI | 0 |
COc1nc2sc3c(c2c(=O)n1CCCSSCCCn1c(OC)nc2sc4c(c2c1=O)CCCC4)CCCC3 | CI | 0 |
O=C(Nc1cc2c(O)nc3ccccc3c2oc1=O)c1cnccn1 | CI | 0 |
O=C(Nc1cc2c(=O)oc3ccccc3c2oc1=O)c1cccnc1 | CI | 0 |
CNc1nc(=O)c(C#N)c(-c2ccc(C)cc2)s1 | CI | 0 |
Cc1ccc(C2=C(C#N)C(=O)N3CCN=C3S2)cc1 | CI | 0 |
COc1ccc(N=C(CS(=O)c2ccc(C)cc2)C(F)(F)F)cc1 | CI | 0 |
Cc1ccc(S(=O)C=C(NC(=O)OCc2ccccc2)C(F)(F)F)cc1 | CI | 0 |
COc1ccc(NC(C(c2ccccc2)S(=O)c2ccc(C)cc2)C(F)(F)F)cc1 | CI | 0 |
COc1ccc(NC(CS(=O)c2ccc(C)cc2)C(F)(F)F)cc1 | CI | 0 |
COC(=O)C1=C(C(=O)OC)C(Cc2ccccc2)(OO)OC1=O | CI | 0 |
Nc1c2ccccc2nc2c1ccc1ncccc12 | CI | 0 |
CN(C(=O)c1cc2c(s1)sc1c(=O)n(C)c3ccccc3c12)c1ccccc1 | CI | 0 |
CN(C(=O)c1ccc2c(c1)sc1c(=O)n(C)c3ccccc3c12)c1ccccc1 | CI | 0 |
O=C(NCCCN(CCCCN(CCCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)C(=O)c1cc(S(=O)(=O)O)cc(O)c1O)C(=O)c1cc(S(=O)(=O)O)cc(O)c1O)c1cc(S(=O)(=O)O)cc(O)c1O | CI | 0 |
Cn1ccc(C(=O)NCCOCCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O | CI | 0 |
Cn1ccc(C(=O)NCCCCCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O | CI | 0 |
O=C(c1cccc(OCc2ccccc2)c1OCc1ccccc1)N1CCSC1=S | CI | 0 |
Cn1ccc(C(=O)N2CCSC2=S)c(OCc2ccccc2)c1=O | CI | 0 |
O=C(NCCN(CCNC(=O)c1cccc(=O)n1O)CCN(CCNC(=O)c1cccc(=O)n1O)CCNC(=O)c1cccc(=O)n1O)c1cccc(=O)n1O | CI | 0 |
O=C(NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | CI | 0 |
Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2cccc(=O)n2O)c(O)c1=O | CI | 0 |
O=C(NCCN(CCNC(=O)c1cccc(=O)n1O)CCNC(=O)c1cccc(=O)n1O)c1cccc(=O)n1O | CI | 0 |
Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O | CI | 0 |
O=C(Nc1cc2c(oc1=O)CCCCCC2)c1cnccn1 | CI | 0 |
O=C(Nc1cc2c(oc1=O)CCCCC2)c1cnccn1 | CI | 0 |
O=C(Nc1cc2c(oc1=O)CCCCC2)c1ccccc1 | CI | 0 |
O=C(Nc1cc2c(oc1=O)CCC2)c1cnccn1 | CI | 0 |
COc1ccc(-c2cc(NC(=O)c3cnccn3)c(=O)oc2C)cc1 | CI | 0 |
Cc1cc(-c2ccco2)oc(=O)c1NC(=O)c1cnccn1 | CI | 0 |
Cc1cc(-c2ccccc2)oc(=O)c1NC(=O)c1cnccn1 | CI | 0 |
CC1(C)N=[N+]([O-])C1(C)C | CI | 0 |
CC(C)(Cc1ccccc1)N1C(=O)N1C(C)(C)Cc1ccccc1 | CI | 0 |
CN=C(n1ccnc1)n1ccnc1 | CI | 0 |
COC1c2cccc3cccc(c23)C1n1[nH]c(=O)n(C(C)(C)C)c1=O | CI | 0 |
Cc1c(C)c(C)c(-n2c(=O)n(C)c(=O)n2-n2c(=O)n(C)c(=O)n2-c2c(C)c(C)c(C)c(C)c2C)c(C)c1C | CI | 0 |
Cc1c(C)c(C)c(Cn2[nH]c(=O)n(C)c2=O)c(C)c1C | CI | 0 |
CC(C)(C)n1c(=O)[nH]n(C2NN=Cc3cccc4cccc2c34)c1=O | CI | 0 |
CC(C)(C)N1C(=O)[N-][N+](=C(C(c2ccccc2)=[N+]2[N-]C(=O)N(C(C)(C)C)C2=O)c2ccccc2)C1=O | CI | 0 |
Cn1c(=O)n(-c2c3ccccc3c(Cl)c3ccccc23)n(C(C)(C)C)c1=O | CI | 0 |
Cn1c(=O)[nH]n(-c2ccc3ccccc3c2)c1=O | CI | 0 |
Cc1ccc(C)c2c1n1c(=O)n(C)c(=O)n21 | CI | 0 |
O=C(Nc1ccccc1)N1N=C(c2ccccc2)C1c1ccccc1 | CI | 0 |
Cn1c(=O)n2n(c1=O)Cc1cccc3cccc(c13)C2 | CI | 0 |
CC(C)(C)n1c(=O)n2n(c1=O)C1c3cccc4cccc(c34)C2C2c3cccc4cccc(c34)C1n1c(=O)n(C(C)(C)C)c(=O)n12 | CI | 0 |
c1ccc(NNN2NC(c3ccccc3)C2c2ccccc2)cc1 | CI | 0 |
COc1cc(C2C(C#N)=C(N)OC3=C2CCS(=O)(=O)c2ccc(C)cc23)cc(OC)c1OC | CI | 0 |
COc1ccc(-c2nc(N)c(C#N)c3c2CCSc2ccc(C)cc2-3)cc1OC | CI | 0 |
c1ccc(COCC2C3OCC(C(OCc4ccccc4)C3OCc3ccccc3)N2Cc2ccccc2)cc1 | CI | 0 |
COC(=O)NN(C(=O)OC)c1c(-c2ccccc2)nc(SC)n1N | CI | 0 |
CCn1c(SCC(=O)NN=C2SCC(=O)N2c2ccc(C)cc2)nc2ccccc2c1=O | CI | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)CC1 | CI | 0 |
O=C1C(=Cc2c(-c3ccccc3)nn(-c3ccccc3)c2O)C(c2ccccc2)=NN1c1ccccc1 | CI | 0 |
FC(F)(Sc1nc2ccccc2[nH]1)c1nc2ccccc2o1 | CI | 0 |
Cn1nnnc1SC(F)(F)c1nc2ccccc2o1 | CI | 0 |
Cn1cnnc1SC(F)(F)c1nc2ccccc2o1 | CI | 0 |
FC(F)(Sc1ccccn1)c1nc2ccccc2o1 | CM | 1 |
FC(F)(Sc1ccccc1)c1nc2ccccc2o1 | CM | 1 |
CCOc1ccccc1N1CSc2nnc(-c3ccccc3)n2C1 | CI | 0 |
O=C1CCCCC(=O)OC2(CCCCC2=O)CC1 | CI | 0 |
Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4ccc([N+](=O)[O-])s4)c3nc12.[Cl-] | CI | 0 |
CCCC(=O)Nc1cc(C=CC(=O)N2CC(CCl)c3c2cc([N+](=O)[O-])c2ccccc32)n(C)c1 | CI | 0 |
N#Cc1c(=O)c2ccccc2n2ccccc12 | CI | 0 |
N#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2c1sc1ccccc12 | CI | 0 |
CC(c1ccccc1)n1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O | CI | 0 |
COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3ccc([N+](=O)[O-])cc3c2=O)c1 | CI | 0 |
CC(c1ccccc1)n1c(N)c(-c2ccccn2)c2ccc([N+](=O)[O-])cc2c1=O | CI | 0 |
CC(c1ccccc1)n1c(N)c(-c2nc3ccccc3s2)c2ccc([N+](=O)[O-])cc2c1=O | CI | 0 |
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