smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)CCC1(C(=O)OCC)CCCCC1=O | 0 |
CC(c1cccc2ccccc12)[N+](=O)[CH-]c1ccccc1 | 0 |
CC(c1ccccc1)[N+](=O)[CH-]c1ccccc1 | 0 |
COc1ccc(C=[N+]([O-])C(COCc2ccccc2)c2ccccc2)cc1 | 0 |
CC(c1ccccc1)N1CC(C)(c2ccccc2)N(O)C(c2ccccc2)C1C | 0 |
CN1C(c2ccccc2)N1C | 0 |
O=[N+]([CH-]c1ccccc1)C(COCc1ccccc1)c1ccccc1 | 0 |
CC1(C)OCC(C(O)C2OC(C)(C)OC2C=NO)O1 | 0 |
CCOC(=O)C1(C(=O)OCC)OC(=O)NC2=C1CCCC2 | 0 |
BrC1=CC2C(C3C=CC2(Br)C32OCCO2)C12OCCO2 | 0 |
O=C(O)C12C3C4C1C1C2C3C1(Br)C41OCCO1 | 0 |
BrC12C3C4C5C(C(C43)C13OCCO3)C52 | 0 |
N#COc1ccc(Oc2ccccc2)cc1 | 0 |
CC(C)(c1ccccc1)c1ccc(OC#N)cc1 | 0 |
N#COc1ccc(Oc2ccc(OC#N)cc2)cc1 | 0 |
CC(C)(c1ccc(OC#N)cc1)c1ccc(OC#N)cc1 | 0 |
CC(C)(c1ccccc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1 | 0 |
CC(C)(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1 | 0 |
N#Cc1ccc(Oc2ccccc2)cc1C#N | 0 |
N#Cc1ccc(Sc2ccccc2)cc1C#N | 0 |
CC(C)(C)c1cc(Oc2ccc(C#N)c(C#N)c2)cc(C(C)(C)C)c1 | 0 |
CC(C)(C)c1ccc(Oc2ccc(C#N)c(C#N)c2)c(C(C)(C)C)c1 | 0 |
N#Cc1ccc(Oc2cccc(Oc3ccccc3)c2)cc1C#N | 0 |
N#Cc1ccc(Oc2cccc(N)c2)cc1C#N | 0 |
CC(C)(c1ccccc1)c1ccc(Oc2ccc3c4nc5nc(nc6nc(nc7nc(nc(n4)c3c2)c2ccc(Oc3ccc(C(C)(C)c4ccccc4)cc3)cc72)c2ccc(Oc3ccc(C(C)(C)c4ccccc4)cc3)cc62)c2cc(Oc3ccc(C(C)(C)c4ccccc4)cc3)ccc52)cc1 | 0 |
CC(C)(C)COc1ccc2c3nc4nc(nc5nc(nc6nc(nc(n3)c2c1)c1ccc(OCC(C)(C)C)cc61)c1ccc(OCC(C)(C)C)cc51)c1cc(OCC(C)(C)C)ccc41 | 0 |
CCCCCCCCCCCCCCCCCCOc1ccc2c3nc4nc(nc5nc(nc6nc(nc(n3)c2c1)c1cc(OCCCCCCCCCCCCCCCCCC)ccc61)c1ccc(OCCCCCCCCCCCCCCCCCC)cc51)c1cc(OCCCCCCCCCCCCCCCCCC)ccc41 | 0 |
CC(C)(C)c1ccc(Oc2ccc3c4nc5nc(nc6nc(nc7nc(nc(n4)c3c2)c2ccc(Oc3ccc(C(C)(C)C)cc3C(C)(C)C)cc72)c2ccc(Oc3ccc(C(C)(C)C)cc3C(C)(C)C)cc62)c2cc(Oc3ccc(C(C)(C)C)cc3C(C)(C)C)ccc52)c(C(C)(C)C)c1 | 0 |
c1ccc(Oc2cccc(Oc3ccc4c5nc6nc(nc7nc(nc8nc(nc(n5)c4c3)c3ccc(Oc4cccc(Oc5ccccc5)c4)cc83)c3ccc(Oc4cccc(Oc5ccccc5)c4)cc73)c3cc(Oc4cccc(Oc5ccccc5)c4)ccc63)c2)cc1 | 0 |
CCCCCCCCCc1ccc(Oc2ccc3c4nc5nc(nc6nc(nc7nc(nc(n4)c3c2)c2ccc(Oc3ccc(CCCCCCCCC)cc3)cc72)c2ccc(Oc3ccc(CCCCCCCCC)cc3)cc62)c2cc(Oc3ccc(CCCCCCCCC)cc3)ccc52)cc1 | 0 |
CCCCOC(=O)CNC(=O)OCC=CC#CC#CC=CCOC(=O)NCC(=O)OCCCC | 0 |
CCCCOC(=O)CNC(=O)OCCCCC#CC#CCCCCOC(=O)NCC(=O)OCCCC | 0 |
O=C1C=CC=CC2CC=CC(O)C12 | 0 |
FC(F)(F)c1nc2c(ccc3[nH]c4c(-c5ccccc5)nccc4c32)[nH]1 | 0 |
COc1c(OC(C)C)cc2cc(O)c(C(=O)NC3Cc4ccc(c(Cl)n4)OC4C=C5C#CC(=CC#CC6OC56C4OC4CC(C)(O)C(O)C(C)O4)C(OC4CC(O)C(N(C)C)C(C)O4)COC3=O)cc2c1OC | 0 |
Nc1c([N+](=O)[O-])nc(Cl)c2nncn12 | 0 |
Cc1c2ccncc2cc2c1sc1ccncc12 | 0 |
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O | 0 |
CC(=CC(=O)OCCCCCCCC(=O)NC1CCCNC1=O)C(O)C1OCC(CC=CC(C)C(C)O)C(O)C1O | 1 |
CC(=CC(=O)OCCCCCCCC(=O)NC1CCCNC1=O)CC1OCC(CC=CC(C)C(C)O)C(O)C1O | 0 |
CC(O)C(C(=O)O)N(CC1(O)OCC(O)C(O)C1O)N=O | 0 |
CC(C)C(C(=O)O)N(CC1(O)OCC(O)C(O)C1O)N=O | 0 |
CSCCC(C(=O)O)N(CC1(O)OCC(O)C(O)C1O)N=O | 0 |
O=NN(CC1(O)OCC(O)C(O)C1O)C(Cc1c[nH]c2ccccc12)C(=O)O | 0 |
O=C(O)C12CC3CC(CC(F)(C3)C1)C2 | 0 |
NC(=O)C12CC3CC(CC(F)(C3)C1)C2 | 0 |
Cl.NC12CC3CC(C1)CC(Cl)(C3)C2 | 0 |
O=C(NC12CC3CC(CC(F)(C3)C1)C2)c1ccccc1 | 0 |
COC(=O)NC12CC3CC(CC(F)(C3)C1)C2 | 0 |
NC(=O)NC12CC3CC(CC(F)(C3)C1)C2 | 0 |
CC(C)(C)NC(=O)NC12CC3CC(CC(F)(C3)C1)C2 | 0 |
Cc1ccc(NC(=O)NC23CC4CC(CC(F)(C4)C2)C3)cc1 | 0 |
O=C(NC1CCCCC1)NC12CC3CC(CC(F)(C3)C1)C2 | 0 |
Cc1ccc(S(=O)(=O)NC(=O)NC23CC4CC(CC(F)(C4)C2)C3)cc1 | 0 |
CCOC(=O)C(C)NC(=O)NC12CC3CC(CC(F)(C3)C1)C2 | 0 |
COC(=O)C(CC(C)C)NC(=O)NC12CC3CC(CC(F)(C3)C1)C2 | 0 |
COc1ccc(NC(=O)C(=O)C2NC(=S)NC2=O)c(OC)c1 | 0 |
COc1cccc(NC(=O)C(=O)C2C=CCS2(=O)=O)c1 | 0 |
Cc1ccc(NC(=O)C(=O)Cc2cccc[n+]2[O-])cc1C | 0 |
C=C(Nc1ccc(OC)cc1OC)C(=O)Cc1cccc[n+]1[O-] | 0 |
Cc1cc(S(=O)(=O)O)c(NC(=O)C(=O)C2C=CCS2(=O)=O)cc1Cl | 0 |
O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)C1C=CCS1(=O)=O | 0 |
Cc1ccc(NC(=O)C(=O)Cc2cc[n+]([O-])cc2)cc1 | 0 |
Cc1ccc(NC(=O)C(=O)C2C(=O)NC(=O)NC2=O)cc1C | 0 |
COc1ccc(NC(=O)C(=O)C2CNC(=O)NC2=O)c(OC)c1 | 0 |
Cc1ccc(NC(=O)C(=O)C2NC(=S)NC2=O)c([N+](=O)[O-])c1 | 0 |
Cc1c(Cl)cccc1NC(=O)C(=O)C1C(=O)NC(=O)NC1=O | 0 |
NS(=O)(=O)c1cc2c(cc1Cl)N=C(C(=O)c1cc(=O)c3ccc(O)cc3o1)N=S2(=O)O | 0 |
O=C1NC(=O)C(C(=O)C(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1 | 0 |
O=C(Cc1cc[n+]([O-])cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl | 0 |
O=C1NC(=O)C(C(=O)C(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1 | 0 |
Cc1cccc(NC(=O)C(=NNC(C)(C)C)C2NC(=S)NC2=O)c1C | 0 |
COc1cccc(NC(=O)C(CC(=O)CC(c2ccccc2)c2c(O)c3ccccc3oc2=O)=NNC(C)(C)C)c1OC | 0 |
N#CC(C(=NNC(=O)c1ccncc1)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc(-c2ccc(Br)cc2)cs1 | 0 |
NS(=O)(=O)c1cc2c(cc1Cl)=NC(C(=NNC(=O)c1ccncc1)C1C(=O)NC(=O)NC1=O)=NS=2(=O)O | 0 |
Cc1nc2ccc(N)cc2nc1O | 0 |
O=C(Nc1cc(Cl)cc(Cl)c1)C(Cc1nc2ccccc2nc1O)=NNC(=O)c1ccncc1 | 0 |
CC(C)c1ccc(Cc2ccc(C(C)C)c(NC(=O)C(=O)Cc3cnc4ccccc4n3)c2C(C)C)c(C(C)C)c1NC(=O)C(=O)Cc1cnc2ccccc2n1 | 0 |
CCc1ccc(Cc2ccc(CC)c(NC(=O)C(=O)Cc3nc4ccccc4nc3C)c2CC)c(CC)c1NC(=O)C(=O)Cc1nc2ccccc2nc1C | 0 |
O=C1NC(=O)C(C(=O)C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1 | 0 |
CCc1cc(Cc2ccc(C)c(NC(=O)C(=O)C3C(=O)NC(=O)NC3=O)c2CC)cc(C)c1NC(=O)C(=O)C1C(=O)NC(=O)NC1=O | 0 |
CCOc1ccc(NC(=O)C(Cc2nc3ccccc3nc2O)=NO)cc1 | 0 |
CCc1ccc(Cc2ccc(CC)c(NC(=O)C(=O)C3NC(=S)NC3=O)c2CC)c(CC)c1NC(=O)C(=O)C1NC(=S)NC1=O | 0 |
O=C(Nc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)n1)c1cc(=O)c2ccccc2o1 | 0 |
NC(=O)c1ccccc1NC(=O)C(=O)Cc1nc2ccccc2nc1O | 0 |
O=C(c1cc(=O)c2ccc(O)cc2o1)c1ccc(Cl)cc1Cl | 0 |
N#Cc1ccccc1NC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=O)NC1=O | 0 |
NC(=O)C(=O)C1CCC2=C(Sc3ccccc3N2)C1=O | 0 |
O=C(Nc1ccc(Cl)cc1)C(Cc1cccc[n+]1[O-])=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
Cc1nc2ccccc2nc1CC(=O)C(=O)Nc1ccc(Cl)cc1Cl | 1 |
C[N+](C)(C)CC(=O)NN=C(C(=O)Nc1ccc(Cl)cc1)C1C(=N)NN(c2ccccc2)C1=O.[Cl-] | 0 |
COc1c2c(c(OC)c3c(=O)cc(CC(=NNC(=O)C[n+]4ccccc4)C(=O)Nc4cc(C)ccc4C)oc13)OCO2.[Cl-] | 0 |
Cc1cc(Cl)ccc1NC(=O)C(=O)Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1CC(=O)C(=O)Nc1ccc(Cl)cc1C | 0 |
NC(=O)c1cc(N(CCO)CCO)c([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
C[N+](C)([O-])CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl | 0 |
BrCC=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[BrH2+] | 0 |
COC1N(C2CC(F)C(CO)O2)C(=O)NC(=O)C1(C)I | 1 |
COC1N(C2CC(F)C(CO)O2)C(=O)NC(=O)C1(C)Cl | 1 |
CC1(Br)C(=O)NC(=O)N(C2CC(F)C(CO)O2)C1N=[N+]=[N-] | 1 |
CC1(Br)C(=O)NC(=O)N(C2CC(N=[N+]=[N-])C(CO)O2)C1N=[N+]=[N-] | 1 |
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