smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=[N+]([O-])C1([N+](=O)[O-])CCCc2nonc21 | CI | 0 |
NN=C1C(=NO)CCc2nonc21 | CI | 0 |
ON=C1CCc2nonc2C1=NNc1ccccc1 | CI | 0 |
O=[N+]([O-])C1=C[C-]2C(=[N+]([O-])C3(CCCCC3)[N+]2=O)C=C1 | CI | 0 |
O=C(O)c1nn(-c2ccccc2)nc1-c1nn(-c2ccccc2)nc1C(=O)O | CI | 0 |
n1nc2c([nH]1)c1nn[nH]c1c1nn[nH]c21 | CI | 0 |
O=[N+]([O-])C1([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])c2nn(-c3ccccc3)nc21 | CI | 0 |
CC1(C)NC(C)(C)C(=NO)C(=NO)C1=NO | CI | 0 |
CC1(C)N=C(C(Cl)=[N+]([O-])C(=O)c2ccc(Cl)cc2)C(C)(C)N1O | CI | 0 |
COC(=O)C1ON2C(C1C(=O)OC)C(C)(C)N(O)C2(C)C | CI | 0 |
CC1(C)C2CC(c3ccncc3)ON2C(C)(C)N1O | CI | 0 |
CC1(C)[N+]([O-])=[N+]([O-])C1(Br)c1ccccc1 | CI | 0 |
CC1(C)N[C-](C(=O)c2ccccc2)[N+](=O)C1(O)c1ccccc1 | CI | 0 |
CC1(C)CC(C#Cc2ccccc2)CC(C)(C)N1O | CI | 0 |
C1=CC2=CC=CC3c4nc5ccc6ccccc6c5nc4C(=C1)C23 | CI | 0 |
CC1=[N+]([O-])C2(CCCC2)N(O)C1(C)C | CI | 0 |
Oc1c(N2CCCCC2)cc(-c2cc(N3CCCCC3)c(O)c3ccccc23)c2ccccc12 | CI | 0 |
CC12CCCCC1=[N+]([O-])C(C)(C)N2O | CI | 0 |
CC1=NC(C)(C)[N+]([O-])=C1 | CI | 0 |
COc1nc2c(c(=O)n1C)NC(C(O)C(O)CO)C=N2 | CI | 0 |
O=C1c2ccccc2-c2nnc3c(c21)Cc1ccccc1C3 | CI | 0 |
Cc1cc2c(nn1)-c1ccccc1C2=O | CI | 0 |
O=P(O)(Cc1ccccc1)OCC1(O)OCC(O)C(O)C1O | CI | 0 |
O=C(N=C(c1ccc(F)cc1)c1ccsc1-n1cccc1)Nc1ccccc1 | CI | 0 |
O=C1OC(c2ccccc2)c2ccsc2-n2cccc21 | CI | 0 |
Cl.Fc1ccc(C2NC(c3ccc(Cl)cc3)c3cccn3-c3sccc32)cc1 | CI | 0 |
CC1(C)NC(c2ccccc2)c2ccsc2-n2cccc21.Cl | CI | 0 |
Cl.OC1(CN2CCOCC2)N=C(c2ccccc2)c2ccsc2-n2cccc21 | CI | 0 |
O=C(NCCN1CCOCC1)C1(O)N=C(c2ccccc2)c2ccsc2-n2cccc21 | CI | 0 |
O=C(NCC1(O)N=C(c2ccc(F)cc2)c2ccsc2-n2cccc21)c1ccc(Cl)cc1Cl | CI | 0 |
OC1(CN2CCCCC2)N=C(c2ccccc2)c2ccsc2-n2cccc21 | CI | 0 |
OC1(c2ccccc2)N=C(c2ccccc2)c2ccccc2-n2cccc21 | CI | 0 |
Br.c1ccc2c(c1)C(=NCCCN1CCCCCCC1)c1cccn1-2 | CI | 0 |
O=C(NCCCCCCCN1CCCCCC1)C1c2ccccc2-c2ccccc21 | CI | 0 |
O=C(NCCCCN1CCCCCC1)C1c2ccccc2-c2ccccc21 | CI | 0 |
Cl.O=C(NCCCCN1CCCC1)C(c1cc2ccccc2s1)C1CCCCC1 | CI | 0 |
O=C(NC1CN2CCC1CC2)C(c1ccc(F)cc1)c1ccc(F)cc1 | CI | 0 |
CCC(C(=O)NC1CN2CCC1CC2)c1ccccc1 | CI | 0 |
O=C(CC(c1ccccc1)c1ccccc1)NCCCCN1CCCCCCC1.O=C(O)C(=O)O | CI | 0 |
Cl.O=C(NCCCCN1CC2CCCC2C1)C(C1CCCCC1)C1CCCCC1 | CI | 0 |
Cl.O=C(NCCCN1CC2CCCC2C1)C(C1CCCCC1)C1CCCCC1 | CI | 0 |
Cl.O=C(NCCCCCCCN1CCCCCCC1)C(C1CCCCC1)C1CCCCC1 | CI | 0 |
Cl.O=C(NCCCN1CC2CCCC2C1)C(c1ccccc1)c1ccccc1 | CI | 0 |
Cl.O=C(NCCCCCN1CCC2(CCCCC2)CC1)C(C1CCCCC1)C1CCCCC1 | CI | 0 |
O=C(O)C(=O)O.c1ccc(C(CNCCN2CCCCCC2)C2CCCCC2)cc1 | CI | 0 |
CC1CCN(CCCCCNC(=O)C(c2ccccc2)C2CCCCC2)CC(C)(C)C1 | CI | 0 |
O=C(NCCCCCN1CCC2(CCCCC2)CC1)C(c1ccccc1)C1CCCCC1.O=C(O)C(=O)O | CI | 0 |
Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CM | 1 |
C=CCN1C(=O)CSC1=NNC(=O)C(O)(c1ccccc1)c1ccccc1 | CI | 0 |
CCN1C(=O)CSC1=NNC(=O)C(O)(c1ccccc1)C1C=CC=CC1 | CI | 0 |
O=C1c2c[nH]nc2C(c2ccccc2)N1c1ccccc1 | CI | 0 |
CN(C)C(C1=C(O)C(c2ccccc2)N(c2ccccc2)C1=O)N1CCOCC1 | CI | 0 |
CCN(C=C1C(=O)C(c2ccccc2)N(c2ccccc2)C1=O)CC | CI | 0 |
N#Cc1nc(NC(=O)c2ccccc2)sc1N | CI | 0 |
N#Cc1[nH]c(=O)n(-c2cccc3ccccc23)c1N | CI | 0 |
CC(=O)[OH+][Co-3]12(Oc3ccccc3C=[N+]1c1ccc(S(=O)(=O)Nc3ncccn3)cc1)Oc1ccccc1C=[N+]2c1ccc(S(=O)(=O)Nc2ncccn2)cc1 | CI | 0 |
CC(=O)[OH+][Cu-4]12(Oc3ccccc3C=[N+]1c1ccc(S(=O)(=O)Nc3ncccn3)cc1)Oc1ccccc1C=[N+]2c1ccc(S(=O)(=O)Nc2ncccn2)cc1 | CI | 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 | CI | 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 | CI | 0 |
Cc1ccnc(NS(=O)(=O)c2ccc(N=Cc3ccccc3O)cc2)n1 | CI | 0 |
COc1cccc(C=[N+]2[N-]C(c3ccncc3)=[O+][Co-4]2(O)(O)([OH+]C(C)=O)[n+]2ccccc2)c1 | CI | 0 |
CCCCCCCC=[N+]1[N-]C(c2ccncc2)=[O+][Co+2]1(O)(O)(O)(O)[OH+]C(C)=O | CI | 0 |
O[Zn-2]12[O+]=C([N-][N+]1=Cc1ccccc1)c1ccccc1[OH+]2 | CI | 0 |
CC(=O)[OH+][Ni-4]12(O)([O+]=C(c3ccncc3)[N-][N+]1=Cc1ccsc1)[n+]1cccc3ccc4ccc[n+]2c4c31 | CI | 0 |
COc1cccc(C=[N+]2[N-]C(c3ccncc3)=[O+][Zn-4]2(O)(O)(O)[OH+]C(C)=O)c1 | CI | 0 |
CC(=O)[OH+][Ni-4]1(O)(O)([n+]2ccccc2)[O+]=C(c2ccncc2)[N-][N+]1=Cc1ccoc1 | CI | 0 |
COc1cccc2c1[OH+][Pd-2]1(O)[O+]=C(c3ccccc3O)[N-][N+]1=C2 | CI | 0 |
CCCCCCCC=[N+]1[N-]C(c2ccncc2)=[O+][Ni-2]12[O+]=C(c1ccncc1)[N-][N+]2=CCCCCCCC | CI | 0 |
COc1cccc(C=[N+]2[N-]C(c3ccncc3)=[O+][Cu+2]23(O)(O)([OH+]C(C)=O)[n+]2cccc4ccc5ccc[n+]3c5c42)c1 | CI | 0 |
COc1cccc2c1[OH+][Cu-3]1(O)[O+]=C(c3ccccc3O)[N-][N+]1=C2 | CI | 0 |
N#CC1C(=O)SC2c3ccccc3C(=O)c3ccccc3C12 | CI | 0 |
c1ccc(CCN(CCc2ccccn2)CCc2ccccn2)nc1 | CI | 0 |
c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1 | CI | 0 |
O=c1ccc(=O)c2c1c1[nH]c3ccccc3c1c1c(=O)c3ccccc3c(=O)c21 | CI | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(CCCCCCCCn3c4ccccc4c4ccc5c(c43)C(=O)C=CC5=O)c21 | CI | 0 |
CC1=C2c3ccccc3N(C(=O)C=CC(=O)O)C2C2C(=O)OC(=O)C2C1 | CI | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccc5c(c4)C(=O)c4ccccc4C5=O)C(=O)C3C2C1 | CI | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCCCCCC4C3C2=O)cc1 | CI | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCCCCCCCC4C3C2=O)cc1 | CI | 0 |
COc1ccc(N2C(=O)C(=O)C3(CCCCC3)C2=O)c2ccccc12 | CI | 0 |
COc1ccc(CN2C(=O)C(=O)N(C)C2=O)c2ccccc12 | CI | 0 |
c1ccc(CSC2(SCc3ccccc3)CCCC2)cc1 | CI | 0 |
c1ccc(CSC(SCc2ccccc2)c2cccc3ccccc23)cc1 | CI | 0 |
c1ccc(C(NC2=NCCO2)c2ccccc2)cc1 | CI | 0 |
Br.CC(C)(CCCCC(C)(C)NC1=NCCO1)NC1=NCCO1 | CI | 0 |
CCOC(=O)N1CCN(C(=O)Nc2cccc3ccccc23)CC1 | CI | 0 |
Br.c1ccc2c(CCNC3=NCCO3)cccc2c1 | CI | 0 |
N=c1[nH]c2ccc3ccccc3c2[nH]1 | CI | 0 |
CCN(CC)CCNCc1cc(Cl)cc2c1OCOC2 | CI | 0 |
Clc1nc(Cl)nc(Nc2cccc3ccccc23)n1 | CI | 0 |
N#Cc1c(N)nc(Nc2cccc3ccccc23)c(C#N)c1C#N | CI | 0 |
CC(C)(CCCCC(C)(C)C1NC(=O)N1)C1NC(=O)N1 | CI | 0 |
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2CC(c1ccccc1)c1ccc(O)c(O)c1O | CI | 0 |
CC1(C)CC(=O)C(C(CC(c2ccccc2)c2cc3c(cc2O)OCO3)C2=C(O)CC(C)(C)CC2=O)=C(O)C1 | CI | 0 |
C=CCC1(C)CCCN(Cc2ccccc2)C1=O | CI | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)CCC2(C(=O)c2ccccc2)O1 | CI | 0 |
COC(=O)c1ccccc1C#CC#Cc1ccccc1C(=O)OC | CI | 0 |
COC(=O)C1(CCC(=O)N(C)c2ccccc2)NNC2C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
C=CCCC1(CC(Sc2ccccc2)P(=O)(c2ccccc2)c2ccccc2)OCCO1 | CI | 0 |
C=CCOC(=O)C1C2OC3(C(C(=O)OC)=C2C(=O)OC)c2ccccc2CCC13 | CI | 0 |
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