smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CN(C)CCn1c(=O)n(CCN(C)C)c2c3cc(O)ccc3nc3c([N+](=O)[O-])ccc1c32.Cl | 0 |
CN(C)CCCn1c(=O)n(CCCN(C)C)c2c3cc(O)ccc3nc3c([N+](=O)[O-])ccc1c32.Cl | 0 |
CN(C)CCCn1c(=S)n(CCCN(C)C)c2c3ccccc3nc3c([N+](=O)[O-])ccc1c32.Cl | 0 |
CN(C)CCn1c(=O)c2ccc(NCCNCCO)c3c(=O)c4ccccc4n(c1=O)c23.Cl | 0 |
CN(C)CCn1c(=O)c2ccc(NCCN3CCNCC3)c3c(=O)c4ccccc4n(c1=O)c23.Cl | 0 |
COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3c(=O)n(CCN(C)C)c(=O)n2c31.Cl | 0 |
COc1ccc2c(c1)c(=O)c1c(NCCNCCO)ccc3c(=O)n(CCN(C)C)c(=O)n2c31.Cl | 0 |
I.O=C(CN1CCCCC1)c1ccc2c(c1)Sc1ccccc1O2 | 0 |
Br.CC1CCCCN1CC(=O)c1ccc2c(c1)Sc1ccccc1O2 | 0 |
CON=Cc1ccc2c(c1)Sc1ccccc1O2 | 0 |
S=C(Cc1ccc2c(c1)Sc1ccccc1O2)N1CCOCC1 | 0 |
C[S+](C)CC(=O)c1ccc2c(c1)Sc1ccccc1O2.[Cl-] | 0 |
O=C1NC2c3c(I)sc(I)c3C(=O)C2O1 | 0 |
O=C1NC2c3c(I)sc(I)c3C(=NO)C2O1 | 0 |
O=C1NC2c3c(I)sc(I)c3C(O)C2O1 | 0 |
Cl.NC1CNC(=O)c2c(Cl)sc(Cl)c21 | 0 |
CSC(Cc1ccc2c(c1)Sc1ccccc1O2)=[N+]1CCOCC1.[I-] | 0 |
Cl.N=C(N)SCc1ccc2c(c1)Sc1ccccc1O2 | 0 |
Cl.N=C(N)SCc1ccc2c(c1)S(=O)(=O)c1ccccc1O2 | 0 |
Fc1ccccc1C=[N+]1N=C(c2ccncc2)[OH+][Cu-3]12[OH+]C(c1ccncc1)=N[N+]2=Cc1ccccc1F | 0 |
Fc1ccccc1C=[N+]1N=C(c2ccncc2)[OH+][Ni-2]12[OH+]C(c1ccncc1)=N[N+]2=Cc1ccccc1F | 0 |
Fc1cccc(C=[N+]2N=C(c3ccncc3)[OH+][Cu-3]23[OH+]C(c2ccncc2)=N[N+]3=Cc2cccc(F)c2)c1 | 0 |
Fc1cccc(C=[N+]2N=C(c3ccncc3)[OH+][Ni-2]23[OH+]C(c2ccncc2)=N[N+]3=Cc2cccc(F)c2)c1 | 0 |
FC(F)(F)c1cccc(C=[N+]2N=C(c3ccncc3)[OH+][Cu-3]23[OH+]C(c2ccncc2)=N[N+]3=Cc2cccc(C(F)(F)F)c2)c1 | 0 |
FC(F)(F)c1cccc(C=[N+]2N=C(c3ccncc3)[OH+][Ni-2]23[OH+]C(c2ccncc2)=N[N+]3=Cc2cccc(C(F)(F)F)c2)c1 | 0 |
FC(F)(F)c1ccc(C=[N+]2N=C(c3ccncc3)[OH+][Ni-2]23[OH+]C(c2ccncc2)=N[N+]3=Cc2ccc(C(F)(F)F)cc2)cc1 | 0 |
COc1ccc(C=[N+]2N=C(c3ccncc3)[OH+][Cu-3]23[OH+]C(c2ccncc2)=N[N+]3=Cc2ccc(OC)c(F)c2)cc1F | 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 | 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 | 0 |
CCCCCCCCCCCCCCCCCCOP1(=O)OCCO1 | 0 |
N#Cc1c(O)nc2ccccc2c1O | 0 |
ClC(=C(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1)c1ccccc1 | 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 | 0 |
CCSC1=NC(=Cc2ccco2)C(NN)=N1 | 0 |
CN(C)c1ccc(C=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1 | 0 |
NNC1=NC(=Cc2ccccc2O)C(=O)N1 | 0 |
CCSC1=NC(=Cc2ccccc2O)C(Nc2ccc(C)cc2)=N1 | 0 |
CCSC1=NC(=Cc2ccco2)C(=O)N1 | 0 |
CCSC1=NC(=Cc2ccco2)C(Nc2ccc(C)cc2)=N1 | 0 |
CCOC(=O)Nc1[nH]cc(-c2ccccc2)c1C#N | 0 |
CCSc1nc(=Cc2ccco2)c2nncn12 | 0 |
N#Cc1c(-c2ccccc2)cn(C(=O)c2ccccc2)c1N | 0 |
O=C(c1ccccc1)n1cc(-c2ccccc2)c2c(O)ncnc21 | 0 |
CN(C)c1ccc(C=NNC2=NC(=Cc3ccco3)C(=O)N2)cc1 | 0 |
Cc1[nH]c(N)c(C#N)c1Cc1ccccc1 | 0 |
CCOC=Nc1[nH]c(C)c(Cc2ccccc2)c1C#N | 0 |
CCSc1nc(=Cc2ccco2)c2nnnn12 | 0 |
OCC1CC(F)C(n2cnc3c(NC4CC4)ncnc32)O1 | 0 |
O=C(NNCC(O)COc1ccccc1)c1ccccc1 | 0 |
Nc1ccccc1C(=O)NNC(=O)c1ccccc1N | 0 |
O=C(NNCc1ccccc1O)c1ccccc1O | 0 |
O=C(NNC(=O)c1ccccc1O)c1ccccc1O | 0 |
O=C(NNC(=O)c1ccccn1)c1ccccn1 | 0 |
Nc1ccccc1C(=O)NNC(=O)c1ccccc1O | 0 |
O=C(NN=Cc1ccccc1O)c1ccccc1O | 0 |
CC(=O)NNC(=O)c1ccccc1O | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)CI)c12)OC(C)C(C)C3=O | 0 |
CC(=O)c1c(=O)n(-c2ccc(C)cc2)c(O)c2c(=N)[nH][nH]c12 | 1 |
N#Cc1c(O)n(-c2ccccc2)c(=O)c2c(=N)[nH][nH]c12 | 0 |
N=c1[nH][nH]c2c(C(=O)Nc3ccc(Cl)cc3)c(N)nc(S)c12 | 0 |
CSc1c(C#N)c(O)nc(N)c1C(=O)Nc1ccc(Cl)cc1 | 0 |
N=c1[nH][nH]c2c(C(=O)Nc3ccccc3)c(N)nc(S)c12 | 0 |
CSc1c(C(N)=S)c(=N)[nH]n1-c1ccccc1 | 0 |
CSc1n[nH]c2[nH]nc(C)c12 | 0 |
CSc1n[nH]c2c1c(C)nn2-c1ccccc1 | 0 |
CSc1c(C#N)c(O)n(-c2ccc(C)cc2)c(=O)c1C#N | 1 |
CSc1c(C#N)c(O)n(-c2ccc(Cl)cc2)c(=O)c1C#N | 0 |
CSc1c(C#N)c(N)n(-c2ccc(Cl)cc2)c(=O)c1C#N | 0 |
CSC(SC)=C(C#N)C(=O)Nc1ccc(Cl)cc1 | 1 |
CSc1c(C(=O)Nc2ccc(Cl)cc2)c(N)n(N)c(=O)c1C#N | 0 |
CSc1c(C(=O)Nc2ccccc2)c(=N)[nH]n1-c1ccccc1 | 0 |
CSc1c(C#N)c(O)nc2[nH]nc(C)c12 | 0 |
CSc1c(C#N)c(O)n(-c2ccc(Cl)cc2)c(=O)c1C(C)=O | 0 |
CSc1c2c(C)nnc-2[nH]n1-c1ccccc1 | 0 |
CSC1=NN(c2ccccc2)C(=O)C1=C(SC)SC | 0 |
CSC(Nc1ccccc1)=C1C(=O)N(c2ccccc2)N=C1C | 0 |
CSc1nc(S)nc2[nH]nc(C)c12 | 0 |
CSc1c(C#N)c(=O)n(N)c2c1c(C)nn2-c1ccccc1 | 0 |
CSc1c(C#N)c(O)nc(N)c1C(=O)Nc1ccc(C)cc1 | 1 |
CSc1c(C#N)c(=O)n(N)c2[nH]nc(C)c12 | 0 |
CSC1=C(C(=O)Nc2ccccc2)C(=N)NC1=O | 0 |
CSC1=C(C(=O)Nc2ccc(Cl)cc2)C(=N)NC1=O | 0 |
N=c1[nH][nH]c2c(C(=O)Nc3ccc(Cl)cc3)c(N)n(N)c(=O)c12 | 0 |
Cc1ccc(-n2c(O)c(C#N)c3[nH][nH]c(=N)c3c2=O)cc1 | 1 |
CSc1c(C(=O)Nc2ccc(C)cc2)c(N)n(N)c(=O)c1C#N | 0 |
CSc1c(C#N)c(O)n(-c2ccc(C)cc2)c(=O)c1C(C)=O | 0 |
CSc1c(C(=O)Nc2ccc(Cl)cc2)c(=N)[nH]n1-c1ccccc1 | 0 |
CSc1c(C(=O)Nc2ccccc2)c(N)n(N)c(=O)c1C#N | 0 |
CSc1[nH][nH]c(=N)c1C(=O)Nc1ccc(Cl)cc1 | 0 |
CSc1[nH][nH]c(=N)c1C(=O)Nc1ccccc1 | 0 |
CSc1c(C#N)c(O)nc(S)c1C#N | 0 |
CSc1c(C#N)c(N)n(-c2ccc(C)cc2)c(=O)c1C#N | 0 |
CSc1c(C#N)c(S)n(-c2ccc(Cl)cc2)c(=O)c1C#N | 0 |
CSC1=C(C#N)C(=S)NC(=N)C1C(=O)Nc1ccc(C)cc1 | 0 |
CSC1=C(C(=O)Nc2ccc(C)cc2)C(=N)NC1=O | 0 |
CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2c(=N)[nH][nH]c12 | 1 |
COc1ccc(NC(=O)C2=C(SC)C(=O)NC2=N)cc1 | 0 |
Cc1ccc(-n2c(N)c(C#N)c3[nH][nH]c(=N)c3c2=O)cc1 | 0 |
CC1(C)C=Cc2c(cc3oc4ccc5c(c4c(=O)c3c2O)C=CC(C)(C)O5)O1 | 0 |
CC1(C)CCC2(C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(=O)CCC34C)C2C1 | 0 |
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