smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN1CCC2(CC1)C(=O)N(NC(N)=O)C(=O)C2c1ccccc1 | CI | 0 |
CN1CCC2(CC1)C(=O)N(N1CCCCCC1)C(=O)N2c1ccccc1 | CI | 0 |
Cl.N#CC(=C1CCN(Cc2ccccc2)CC1)c1ccccc1 | CI | 0 |
O=C1OCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2 | CI | 0 |
S=c1cc(-c2ccc3c(c2)OCO3)s[nH]1 | CI | 0 |
CC(=O)CC1(OC(=O)C2C(C=C(C)C)C2(C)C)C(=O)Nc2ccccc21 | CI | 0 |
CC1=NOC2(C1)C(=O)Nc1ccccc12 | CI | 0 |
CCC1C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C(C)(C)C1N1CCCCC1 | CI | 0 |
CN(C)CCCOC(=O)C(c1ccccc1)C1(O)CCSCC1 | CI | 0 |
Cl.O=C(OCCN1CCCCC1)C(c1ccccc1)C1(O)CCSCC1 | CI | 0 |
[Br-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 | CI | 0 |
Cl.O=C(CCCN1CCC2(CC1)OC(=O)N(c1ccccc1)C2=O)c1ccccc1 | CI | 0 |
CC#CC(O)(C(=O)OC1CCCN(C)C1)C1=CC=CCC1 | CI | 0 |
O=C(OC1CN2CCC1CC2)C(O)(C=Cc1ccccc1)c1ccccc1 | CI | 0 |
O=C1OC(CCCN2CCCCC2)(c2ccccc2)CC12CCCC2 | CI | 0 |
O=C1OCOC2(CCCC2)C1c1ccccc1 | CI | 0 |
Cl.O=C1CCC(C(=O)OC2CN3CCC2CC3)C(=O)N1 | CI | 0 |
CN1CCC(O)(OC(=O)C(c2ccccc2)C2(O)CCCC2)CC1 | CI | 0 |
CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1 | CI | 0 |
O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1cccs1 | CI | 0 |
NC(=O)ON=C1CCN(Cc2ccccc2)CC1 | CI | 0 |
CCC(=O)C(CCN1CCC(N2C(=O)C(CCC#N)c3ccccc32)CC1)(c1ccccc1)c1ccccc1 | CI | 0 |
c1cc(-c2cnc(-c3ccc4c(c3)CCCO4)o2)ccn1 | CI | 0 |
COc1ccc(-c2nnc(-c3ccncc3)o2)cc1 | CI | 0 |
c1cc(-c2ncc(-c3ccc4c(c3)CCCO4)o2)ccn1 | CI | 0 |
Cc1cc(Cc2c(F)c(F)c(Cc3cc(C)no3)c(F)c2F)on1 | CI | 0 |
Cc1cc(Cc2c(F)c(F)c(C(c3cc(C)no3)c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)on1 | CI | 0 |
CC1(C)CCCOc2cccc(c2)OCCCC(C)(C)C1=O | CI | 0 |
O=C(OC1CN2CCC1CC2)C(O)(Cc1ccccc1)C1CC1 | CI | 0 |
CN(C)CCCOC(=O)C(O)(Cc1ccccc1)c1cccc2c1OC(C)(C)C2 | CI | 0 |
CN1CCCC(OC(=O)C(O)(C#Cc2ccccc2)c2ccccc2)C1 | CI | 0 |
O=C(OC1CN2CCC1CC2)C(O)(C#Cc1ccccc1)c1ccccc1 | CI | 0 |
CN1CCC(OC(=O)C(O)(c2ccccc2)c2cccc3c2OC(C)(C)C3)CC1 | CI | 0 |
[Br-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3ccccc23)cc1 | CI | 0 |
O=C1C(=COc2ccc(F)cc2)N2CCC1CC2 | CI | 0 |
O=C(OCCN1C2CCCC1CCC2)C(O)(c1ccccc1)c1ccccc1 | CI | 0 |
N#CC1CCCC2SC(F)(F)C(F)(F)C12 | CI | 0 |
FC1(F)SC2CCCCCCCCCCC2C1(F)F | CI | 0 |
CC1(C)CC(C2=NCCO2)CC(C)(C)N1 | CI | 0 |
CC1(C)COC(=O)C1[OH+][Ge]12[OH+]CCN(CC[OH+]1)CC[OH+]2 | CI | 0 |
COC(=O)[CH-][Ge]12[OH+]CCN(CC[OH+]1)CC[OH+]2 | CI | 0 |
Cl.O=C(CCN1CCN(CCC(=O)c2ccccc2)CC1)c1ccccc1 | CI | 0 |
Cl.O=C1C(CN2CCCCC2)CCC1CN1CCCCC1 | CI | 0 |
O=C(NN=C1CCc2ccccc21)NN=C1CCc2ccccc21 | CI | 0 |
Cl.O=C1CCCCCCCCCCC1CN1CCCC1 | CI | 0 |
Cl.O=C1C(CN2CCCC2)CCCC1CN1CCCC1 | CI | 0 |
CC1(C)N=C(C2CCCN2C(=O)OCc2ccccc2)OC1=O | CI | 0 |
O=C(O)C12C3CCC(O3)C1(C(=O)O)C1CCC2O1 | CI | 0 |
O=C(O)C12C3CCC(CC3)C1(C(=O)O)C1CCC2C1 | CI | 0 |
[Br-].c1ccc([P+](Cc2ccccc2C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
OCC(Cn1cncn1)(c1ccc(F)cc1F)n1cncn1 | CI | 0 |
COC(=O)CC1C=CC(C)(OC)OO1 | CI | 0 |
CCCCCCCCCCCCC1NC(=N)NC2(CCCO2)C1C(=O)OC | CI | 0 |
CCCCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OC | CI | 0 |
CCCCCCCCCCCC1NC(=N)NC(CCCO)=C1C(=O)OC | CI | 0 |
Oc1c2cc(Br)cc1CCc1cc(Br)cc(c1O)CC2 | CI | 0 |
CN=c1sc2nc(C#N)c(C#N)nc2n1C | CI | 0 |
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCc3ccccn3)c12 | CI | 0 |
CC1Oc2c3c(c4c(c2C(=O)C1C)OCC=C4)OCC=C3 | CI | 0 |
Nc1ccc(S(=O)(=O)c2ccc([N-][N+](=O)c3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)cc2)cc1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(N=[N+]([O-])c3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)no1 | CI | 0 |
CC12C(=O)OCC(c3ccccc3)N1C(=O)N(Cc1ccccc1)C2CO | CI | 0 |
Cc1cc(C(c2cc(C(=O)O)c(O)c(C(C)c3ccco3)c2)c2ccco2)cc(C(=O)O)c1O.N | CM | 1 |
CN(C)c1nc(N(C)C)nc(N2C(=O)CCC2=O)n1 | CI | 0 |
CN(C)c1nc(N(C)C)nc(N2C(=O)c3ccccc3C2=O)n1 | CI | 0 |
Nc1ncccc1N1C(=O)c2ccccc2C1=O | CI | 0 |
COC12COC(=O)C1C(c1ccc3c(c1)OCO3)c1cc3c(cc1O2)OCO3 | CI | 0 |
O=C1OCC2=C1C(c1ccc3c(c1)OCO3)c1cc3c(cc1O2)OCO3 | CI | 0 |
Cc1cn(C2CC(OC(c3ccccc3)(c3ccccc3)c3ccccc3)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(OC(c3ccccc3)(c3ccccc3)c3ccccc3)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O | CI | 0 |
O=C(NCCN1CCOCC1)c1ccc(I)cc1 | CI | 0 |
CN1CC(c2ccccc2)N(CCCCN2CC(c3ccccc3)N(C)CC2c2ccccc2)CC1c1ccccc1 | CI | 0 |
Clc1ccc2c(NCCCCN3OC3c3ccccc3)ccnc2c1 | CI | 0 |
Clc1ccc2c(NCCCCN=Cc3ccccc3)ccnc2c1 | CI | 0 |
COC(=O)c1ccc(N=NN(C)COc2ccc(C#N)cc2)cc1 | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCOc3ccccc3)O2)c(=O)[nH]c1=O | CA | 1 |
Cc1ccc(Nc2ncnc3sc(SCc4ccccc4)nc23)cc1 | CI | 0 |
CCNc1ncnc2sc(SCc3ccccc3)nc12 | CI | 0 |
O=C1C(=Cc2cccc3ccccc23)CCc2ccc([N+](=O)[O-])cc21 | CI | 0 |
CC1(C)CNCC2(C)OCCCOC3(C)CNCC(C)(C)NC(=O)C(C)(CNCC(C)(C)NC3=O)OCCCOC(C)(CNCC(C)(C)NC2=O)C(=O)N1 | CI | 0 |
CN1CCC=C(COC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cl | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(CCc3csc4ccccc34)CC2)C1=O | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(CCC3COc4ccccc4O3)CC2)C1=O | CI | 0 |
CN1C(CC(O)c2ccccc2)CCCC1CC(O)c1ccccc1 | CI | 0 |
COC(=O)C1C(OC(=O)C(Cl)(c2ccccc2)c2ccccc2)CC2CCC1N2C.Cl | CI | 0 |
C=CCN(Cc1ccncc1)C(=O)C(O)(c1ccccc1)c1ccccc1 | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(Cc3csc4ccccc34)CC2)C1=O | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(CC(C)(c3ccc(F)cc3)C3OCCCO3)CC2)C1=O | CI | 0 |
CC(C)CN1CN(c2ccccc2)C2(CCN(CC(C)(c3ccc(F)cc3)C3OCCO3)CC2)C1=O.Cl | CI | 0 |
CN1CCC(OC(=O)Oc2ccccc2)(c2ccccc2)CC1 | CI | 0 |
CC#CC(O)(C(=O)OC1CCN(C)C1)c1ccccc1 | CI | 0 |
Cl.O=C(CCCN1CCC2(CC1)CC(c1ccccc1)OC2=O)c1ccc(F)cc1 | CI | 0 |
O=C(O)C1(CC(CCCN2CCCCC2)c2ccccc2)CCCC1 | CI | 0 |
O=C1OCC(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)=C1c1ccccc1 | CI | 0 |
CCC(=O)C(CCN1CCC2(CCCc3ccccc32)CC1)(c1ccccc1)c1ccccc1.O=C(O)C(=O)O | CI | 0 |
CCC(=O)C1(N2CCOCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.Cl | CI | 0 |
CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1 | CI | 0 |
OC1(c2ccccc2)C2CCN(CC2)C1CN1CCOCC1 | CI | 0 |
Cl.O=C(CCCN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)CC1)c1ccccc1 | CI | 0 |
O=C(OC1CCN(Cc2ccccc2)C1)C(O)(c1ccccc1)c1ccccc1 | CI | 0 |
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