smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cccc(C=[N+]2[N-]C(c3ccncc3)=[O+][Zn-4]2(O)(O)(O)[OH+]C(C)=O)c1 | 0 |
CC(=O)[OH+][Ni-4]12(O)([O+]=C(c3ccncc3)[N-][N+]1=Cc1ccsc1)[n+]1cccc3ccc4ccc[n+]2c4c31 | 0 |
O[Zn-2]12[O+]=C([N-][N+]1=Cc1ccccc1)c1ccccc1[OH+]2 | 0 |
CCCCCCCC=[N+]1[N-]C(c2ccncc2)=[O+][Co+2]1(O)(O)(O)(O)[OH+]C(C)=O | 0 |
COc1cccc(C=[N+]2[N-]C(c3ccncc3)=[O+][Co-4]2(O)(O)([OH+]C(C)=O)[n+]2ccccc2)c1 | 0 |
Cc1ccnc(NS(=O)(=O)c2ccc(N=Cc3ccccc3O)cc2)n1 | 0 |
CC(=O)[OH+][Co-3]12([OH+]c3ccccc3C=[N+]1c1ccc(S(=O)(=O)Nc3nccc(C)n3)cc1)[OH+]c1ccccc1C=[N+]2c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 | 0 |
CC(=O)[OH+][Cu-4]12([OH+]c3ccccc3C=[N+]1c1ccc(S(=O)(=O)Nc3nccc(C)n3)cc1)[OH+]c1ccccc1C=[N+]2c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 | 0 |
CC(=O)[OH+][Cu-4]12(Oc3ccccc3C=[N+]1c1ccc(S(=O)(=O)Nc3ncccn3)cc1)Oc1ccccc1C=[N+]2c1ccc(S(=O)(=O)Nc2ncccn2)cc1 | 0 |
CC(=O)[OH+][Co-3]12(Oc3ccccc3C=[N+]1c1ccc(S(=O)(=O)Nc3ncccn3)cc1)Oc1ccccc1C=[N+]2c1ccc(S(=O)(=O)Nc2ncccn2)cc1 | 0 |
N#Cc1[nH]c(=O)n(-c2ccccc2)c1N | 0 |
N#Cc1[nH]c(=O)n(-c2ccc([N+](=O)[O-])cc2)c1N | 0 |
COc1ccc(-n2c(N)c(C#N)[nH]c2=O)cc1 | 0 |
N#Cc1[nH]c(=O)n(-c2ccc(Cl)cc2)c1N | 0 |
N#Cc1[nH]c(=O)n(-c2cccc3ccccc23)c1N | 0 |
C=CCNc1nc2c(N)ncnc2s1 | 0 |
C=CCNc1nc(C#N)c(N)s1 | 0 |
N#Cc1nc(NC(=O)c2ccccc2)sc1N | 0 |
COc1ccc(C=C2C(=O)C(c3ccccc3)N(c3ccccc3)C2=O)cc1OC | 0 |
CCN(C=C1C(=O)C(c2ccccc2)N(c2ccccc2)C1=O)CC | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)C1c1ccccc1 | 1 |
O=C1C(C(c2ccccc2)N2CCOCC2)=C(O)C(c2ccccc2)N1c1ccccc1 | 0 |
O=C1C(C(c2ccc([N+](=O)[O-])cc2)N2CCOCC2)=C(O)C(c2ccccc2)N1c1ccccc1 | 0 |
CN(C)C(C1=C(O)C(c2ccccc2)N(c2ccccc2)C1=O)N1CCOCC1 | 0 |
O=C1c2c[nH]nc2C(c2ccccc2)N1c1ccccc1 | 0 |
CCOC(=O)C1(C(=O)OCC)CCC(C(OC)OC)C(CC(=O)OC)C1 | 0 |
CCN1C(=O)CSC1=NNC(=O)C(O)(c1ccccc1)C1C=CC=CC1 | 0 |
C=CCN1C(=O)CSC1=NNC(=O)C(O)(c1ccccc1)c1ccccc1 | 0 |
Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 1 |
CCCCCC=C(c1cc(Cl)c(O)c(C(=O)NO)c1)c1cc(Cl)c(O)c(C(=O)NO)c1 | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)NO)c5)c5cc(Cl)c(O)c(C(=O)NO)c5)CCC4(C)C3CCC12C | 0 |
O=C(NCCCCCN1CCC2(CCCCC2)CC1)C(c1ccccc1)C1CCCCC1.O=C(O)C(=O)O | 0 |
CC1CCN(CCCCCNC(=O)C(c2ccccc2)C2CCCCC2)CC(C)(C)C1 | 0 |
O=C(O)C(=O)O.c1ccc(C(CNCCN2CCCCCC2)C2CCCCC2)cc1 | 0 |
Cl.O=C(NCCCCCN1CCC2(CCCCC2)CC1)C(C1CCCCC1)C1CCCCC1 | 0 |
Cl.O=C(NCCCN1CC2CCCC2C1)C(c1ccccc1)c1ccccc1 | 0 |
Cl.O=C(NCCCCCCCN1CCCCCCC1)C(C1CCCCC1)C1CCCCC1 | 0 |
Cl.O=C(NCCCN1CC2CCCC2C1)C(C1CCCCC1)C1CCCCC1 | 0 |
Cl.O=C(NCCCCN1CC2CCCC2C1)C(C1CCCCC1)C1CCCCC1 | 0 |
O=C(CC(c1ccccc1)c1ccccc1)NCCCCN1CCCCCCC1.O=C(O)C(=O)O | 0 |
CCC(C(=O)NC1CN2CCC1CC2)c1ccccc1 | 0 |
CCc1ccccc1C(C(=O)NC1CN2CCC1CC2)c1ccsc1 | 0 |
O=C(NC1CN2CCC1CC2)C(c1ccc(F)cc1)c1ccc(F)cc1 | 0 |
COc1ccccc1C(C(=O)NC1CN2CCC1CC2)c1ccsc1 | 0 |
Cl.O=C(NCCCCN1CCCC1)C(c1cc2ccccc2s1)C1CCCCC1 | 0 |
O=C(NCCCCN1CCCCCC1)C1c2ccccc2-c2ccccc21 | 0 |
O=C(NCCCCCCCN1CCCCCC1)C1c2ccccc2-c2ccccc21 | 0 |
Br.c1ccc2c(c1)C(=NCCCN1CCCCCCC1)c1cccn1-2 | 0 |
CCC1(O)N=C(c2ccccc2)c2ccccc2-n2cccc21 | 0 |
CCOC(=O)C1(O)N=C(c2ccccc2)c2ccccc2-n2cccc21 | 0 |
OC1(c2ccccc2)N=C(c2ccccc2)c2ccccc2-n2cccc21 | 0 |
OC1(CN2CCCCC2)N=C(c2ccccc2)c2ccsc2-n2cccc21 | 0 |
O=C(NCC1(O)N=C(c2ccc(F)cc2)c2ccsc2-n2cccc21)c1ccc(Cl)cc1Cl | 0 |
O=C(NCCN1CCOCC1)C1(O)N=C(c2ccccc2)c2ccsc2-n2cccc21 | 0 |
Cl.OC1(CN2CCOCC2)N=C(c2ccccc2)c2ccsc2-n2cccc21 | 0 |
CC1(C)NC(c2ccccc2)c2ccsc2-n2cccc21.Cl | 0 |
Cl.Fc1ccc(C2NC(c3ccc(Cl)cc3)c3cccn3-c3sccc32)cc1 | 0 |
O=C1OC(c2ccccc2)c2ccsc2-n2cccc21 | 0 |
O=C(N=C(c1ccc(F)cc1)c1ccsc1-n1cccc1)Nc1ccccc1 | 0 |
O=CC(O)C(O)C(O)C(O)COP(=O)(O)Cc1ccccc1 | 0 |
O=P(O)(Cc1ccccc1)OCC1(O)OCC(O)C(O)C1O | 0 |
N.O=CC(O)C(O)C(O)C(O)COP(=O)(O)Cc1ccccc1 | 0 |
O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21 | 0 |
COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1 | 0 |
O=C1c2ccccc2-c2nnc(-c3ccc(Cl)cc3)cc21 | 0 |
O=C1c2ccccc2-c2nnc(-c3ccc([N+](=O)[O-])cc3)cc21 | 0 |
Cc1cc2c(nn1)-c1ccccc1C2=O | 0 |
O=C1c2ccccc2-c2nnc3c(c21)Cc1ccccc1C3 | 0 |
COc1nc2c(c(=O)n1C)NC(C(O)C(O)CO)C=N2 | 0 |
COc1nc2nccnc2c(=O)n1C | 0 |
Cn1c(=O)[nH]c2nccnc2c1=O | 0 |
COc1nc2c(c(=O)n1C)N(C(C)=O)C1C(N2)OCC(OC(C)=O)C1OC(C)=O | 0 |
Cc1cn(CC(=O)NCCO)c(=O)[nH]c1=O | 0 |
Cc1cn(CC(=O)NCCCO)c(=O)[nH]c1=O | 0 |
Cc1cn(CC(=O)NCCCCO)c(=O)[nH]c1=O | 0 |
N=c1ccn(CC(=O)NCCO)c(=O)[nH]1 | 0 |
N=c1ccn(CC(=O)NCCCO)c(=O)[nH]1 | 0 |
N=c1ccn(CC(=O)NCCCCO)c(=O)[nH]1 | 0 |
Nc1ncnc2c1ncn2CC(=O)NCCO | 0 |
Nc1ncnc2c1ncn2CC(=O)NCCCO | 0 |
Nc1ncnc2c1ncn2CC(=O)NCCCCO | 0 |
O=P(O)(O)CCON=Cc1cnc(O)nc1O.[NaH] | 0 |
O=c1ccn(CC=NOCCP(=O)(O)O)c(=O)[nH]1.[NaH] | 0 |
CC1=NC(C)(C)N(O)C1(C)C | 0 |
C[C-]1[N+](=O)C(C)(C)N(O)C1(C)C | 0 |
CC1(C)N=C(C=NO)C(C)(C)N1O | 0 |
CC(=O)O.ON=C1CCCCC1NO | 0 |
CC1(C)N=C([C-](Cl)[N+](=O)C(=O)c2ccc(F)cc2)C(C)(C)N1O | 0 |
CC1(C)[C-](C=NO)[N+](=O)C(C)(C)N1O | 0 |
C=C1N(C=O)C(C)(C)N(O)C1(C)C | 0 |
CC1=NC(C)(C)[N+]([O-])=C1 | 0 |
CC(C)(C=NO)[N+](=O)[CH-]c1ccccc1 | 0 |
CC(C)(NO)C(=NO)c1ccco1 | 0 |
CC(=O)O.ON=C1CCCCCC1NO | 0 |
CC12CCCCC1=[N+]([O-])C(C)(C)N2O | 0 |
Oc1c(N2CCCCC2)cc(-c2cc(N3CCCCC3)c(O)c3ccccc23)c2ccccc12 | 0 |
CCC(=NNC(N)=S)C(C)=NO | 0 |
CC1=[N+]([O-])C2(CCCC2)N(O)C1(C)C | 0 |
C1=CC2=CC=CC3c4nc5ccc6ccccc6c5nc4C(=C1)C23 | 0 |
CC1(C)CC(C#Cc2ccccc2)CC(C)(C)N1O | 0 |
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