smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(O)c1c(CC(Cc2ccccc2)C(=O)O)ccc2c1CCC2 | CI | 0 |
O=C(O)c1cc2c(cc1CC(Cc1ccccc1)C(=O)O)CCC2 | CI | 0 |
Cc1ccc(-n2cnc(C(=N)C#N)c2N)cc1 | CI | 0 |
N#CC(=N)c1ncn(-c2ccccc2N)c1N | CI | 0 |
N#CC(=N)c1ncn(-c2ccc(N)cc2)c1N | CI | 0 |
N#Cc1ncn(-c2ccccc2)c1N | CI | 0 |
CCOP(=O)(OCC)C(C)(CC)N=C(NC1=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)F)O1)NC(NC(C)=O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCC1=NC(C(F)(F)F)(C(F)(F)F)N=C(NC(=N)N(C)C(C(C)C)P(=O)(OC(C)C)OC(C)C)O1 | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(C(C)C)N(C)C(=N)NC1=NC(C(F)(F)F)(C(F)(F)F)N=C(C(C(F)(F)F)C(F)(F)F)O1 | CI | 0 |
CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(NC(=N)N(C)C(C(C)C)P(=O)(OC(C)C)OC(C)C)O1 | CI | 0 |
COc1cc2c3c(c1)SC(C)C(=O)N3CCN2 | CI | 0 |
COc1cc2c3c(c1)SCC(=O)N3CCN2 | CI | 0 |
CCC1Sc2cc(OC)cc3c2N(CCN3)C1=O | CI | 0 |
CCCCC1Sc2cc(OC)cc3c2N(CCN3)C1=O | CI | 0 |
C(C=NNC1=NCCCN1)=NNC1=NCCCN1.I | CI | 0 |
CC(C=NNC1=NCCCN1)=NNC1=NCCCN1.I | CI | 0 |
CN(N=CC=NN(C)C1=NCCCN1)C1=NCCCN1.I | CI | 0 |
CC(C=NN(C)C1=NCCCN1)=NN(C)C1=NCCCN1.I | CI | 0 |
C(C=NNC1=NCCCCN1)=NNC1=NCCCCN1.I | CI | 0 |
CC(C=NNC1=NCCCCN1)=NNC1=NCCCCN1.I | CI | 0 |
CN(N=CC=NN(C)C1=NCCCCN1)C1=NCCCCN1.I | CI | 0 |
CC(C=NN(C)C1=NCCCCN1)=NN(C)C1=NCCCCN1.I | CI | 0 |
I.OCCN(C1=NCCN1)[N+](=Cc1ccc(Cl)cc1)[CH-]c1ccc(Cl)cc1 | CI | 0 |
I.N#Cc1ccc(C=[N+]([CH-]c2ccc(C#N)cc2)N(CCO)C2=NCCN2)cc1 | CI | 0 |
I.OCCN(C1=NCCN1)[N+](=Cc1ccccc1O)[CH-]c1ccccc1O | CI | 0 |
CC(=O)OCCN(C1=NCCN1)[N+](=Cc1ccc(C#N)cc1)[CH-]c1ccc(C#N)cc1.I | CI | 0 |
Cc1ccc(-n2c(=O)c3nn4c(=O)n(-c5ccc(C)cc5)c(=O)c4nn3c2=O)cc1 | CI | 0 |
CCOc1ccc(-n2c(=O)c3nn4c(=O)n(-c5ccc(OCC)cc5)c(=O)c4nn3c2=O)cc1 | CI | 0 |
O=c1c2nn3c(=O)n(-c4ccc(Cl)cc4)c(=O)c3nn2c(=O)n1-c1ccc(Cl)cc1 | CI | 0 |
O=c1c2nn3c(=O)n(-c4ccccc4)c(=O)c3nn2c(=O)n1-c1ccccc1 | CI | 0 |
CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(COCc1ccccc1)NC(C)=O | CI | 0 |
COC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
COC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
CC(C)(C)ON=Cc1cc(NC(=S)c2ccsc2)ccc1Cl | CA | 1 |
Cc1sccc1C(=S)Nc1ccc(Cl)c(C=NOC(C)(C)C)c1 | CA | 1 |
CC(C)=CCOc1cc(NC(=S)c2ccsc2C)ccc1Cl | CA | 1 |
CC=CCSc1cc(NC(=S)c2ccsc2C)ccc1Cl | CA | 1 |
C=C1CC(COc2ccc3ccc(=O)oc3c2)(c2ccccc2)OC1=O | CI | 0 |
C=C1CC(COc2ccc3c(C)cc(=O)oc3c2)(c2ccccc2)OC1=O | CI | 0 |
C=C1CC(COc2ccc3c(C)c(Cl)c(=O)oc3c2)(c2ccccc2)OC1=O | CI | 0 |
C=C1CC(COc2ccc3c(C)c(C)c(=O)oc3c2C)(c2ccccc2)OC1=O | CI | 0 |
C=C1CC(C)(COc2ccc3ccc(=O)oc3c2)OC1=O | CI | 0 |
C=C1CC(C)(COc2ccc3c(C)cc(=O)oc3c2)OC1=O | CI | 0 |
C=C1CC(C)(COc2ccc3c(C)c(Cl)c(=O)oc3c2)OC1=O | CI | 0 |
C=C1CC(C)(COc2ccc3c(C)c(C)c(=O)oc3c2C)OC1=O | CI | 0 |
C=C1CC(Cn2ccc(=O)[nH]c2=O)(c2ccc(Cl)cc2)OC1=O | CI | 0 |
C=C1CC(Cn2ccc(=O)[nH]c2=O)(c2ccc(OC)cc2)OC1=O | CI | 0 |
C=C1CC(Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(Cl)cc2)OC1=O | CI | 0 |
C=C1CC(Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(Br)cc2)OC1=O | CI | 0 |
CNC(=S)NNc1ncnc2c1ncn2-c1ccc(C)cc1 | CI | 0 |
COc1ccc(-n2cnc3c(NCC(=O)O)ncnc32)cc1 | CI | 0 |
COc1ccc(-n2cnc3c(NC(C)(C)C(=O)O)ncnc32)cc1 | CI | 0 |
COc1ccc(-n2cnc3c(NC(CCSC)C(=O)O)ncnc32)cc1 | CI | 0 |
CCc1c(C)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1-c1ccccc1 | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(C)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
N#Cc1ccc(-c2ccc(Cl)cc2)n(C2OC(CO)C(O)C(O)C2O)c1=S | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccc(Cl)cc3)ccc(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(-c2c3c(n(C4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(=S)c2C#N)CCCC3)cc1 | CI | 0 |
CC(=O)OCC1OC(n2c3c(c(-c4ccc(Cl)cc4)c(C#N)c2=S)CCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(-c2c3c(n(C4OC(CO)C(O)C(O)C4O)c(=S)c2C#N)CCCC3)cc1 | CI | 0 |
N#Cc1c(-c2ccc(Cl)cc2)c2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 | CI | 0 |
S=C1CC(c2ccccc2)Sc2ccc(Cl)cc2N1 | CI | 0 |
S=C1CC(c2ccccc2)Sc2cc(Cl)ccc2N1 | CI | 0 |
S=C1CC(c2ccc(Cl)cc2)Sc2ccccc2N1 | CI | 0 |
S=C1CC(c2ccccc2)Sc2ccccc2N1 | CI | 0 |
COc1cc2c(cc1OC)C1Cc3ccccc3CN1CCC2 | CI | 0 |
COc1ccc2c(c1)CCCN1Cc3ccccc3CC21 | CI | 0 |
COc1ccc2c(c1)CCCN1Cc3cc(OC)c(OC)cc3CC21 | CI | 0 |
COc1cc2c(cc1OC)CN1CCCc3cc(OC)c(OC)cc3C1C2 | CI | 0 |
CC1(C)OCC(O)C(C#N)CO1 | CI | 0 |
CC1(C)OCC(O)C(Br)CO1 | CI | 0 |
[N-]=[N+]=NCC1OCOC(CN=[N+]=[N-])C(OCCOCCCl)C1OCCOCCCl | CI | 0 |
CC(=O)OC1C(CN=[N+]=[N-])OCOC(CN=[N+]=[N-])C1OC(C)=O | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nnc3ccccn23)c(S)cc1Cl | CM | 1 |
Cc1cc(S(=O)(=O)Nc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(S)cc1Cl | CM | 1 |
Cc1cc(S(=O)(=O)Nc2nnc3c(C(F)(F)F)cc(Cl)cn23)c(S)cc1Cl | CM | 1 |
Cc1cc(S(=O)(=O)Nc2nnc3cc(C(F)(F)F)cc(C)n23)c(S)cc1Cl | CM | 1 |
O=C(O)C1C2CC3C(C2=O)C31 | CI | 0 |
COC(=O)C1C2CC3C(C2=O)C31 | CI | 0 |
COC(=O)CC1C2CC3C(C2=O)C13 | CI | 0 |
N#CCC1C2CC3C(C2=O)C13 | CI | 0 |
N#CC1(O)CCCCCCCCCCC1 | CI | 0 |
CSC1(SC)CCCCCCCCCCC1 | CI | 0 |
OC1CCCCCCCCCCC1SCCCCl | CI | 0 |
N#CCCC1(CCC#N)CCCCCCCCC(CCC#N)(CCC#N)C(O)C1O | CI | 0 |
Cc1c2c(n3c(nc4ccccc43)c1C#N)N(c1ccc(Cl)cc1)CC2 | CI | 0 |
Cc1c2c(n3c(nc4ccccc43)c1C#N)N(c1ccc(F)cc1)CC2 | CI | 0 |
Cc1ccc(N2CCc3c(C)c(C#N)c4nc5ccccc5n4c32)cc1 | CI | 0 |
COc1cccc(N2CCc3c(C)c(C#N)c4nc5ccccc5n4c32)c1 | CI | 0 |
CCC(C)N1CN(c2ccccc2)C2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)C1=O.Cl | CI | 0 |
C=CCN1CN(c2ccccc2)C2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)C1=O | CI | 0 |
CCN(CC)C(=O)N1CN(c2ccccc2)C2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)C1=O.Cl | CI | 0 |
CNC(=O)N1CN(c2ccccc2)C2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)C1=O.O=C(O)C=CC(=O)O | CI | 0 |
O=C1NCN(c2ccccc2)C12CCN(CCCSc1ccc(F)cc1)CC2 | CI | 0 |
CCN1CN(c2ccccc2)C2(CCN(CCCSc3ccc(F)cc3)CC2)C1=O.Cl | CI | 0 |
CCC(C)N1CN(c2ccccc2)C2(CCN(CCCSc3ccc(F)cc3)CC2)C1=O.Cl | CI | 0 |
CCN(CC)C(=O)N1CN(c2ccccc2)C2(CCN(CCCSc3ccc(F)cc3)CC2)C1=O.Cl | CI | 0 |
COc1ccccc1C(C1=C(O)COC1=O)c1cc2c(cc1OC(C)=O)OCO2 | CI | 0 |
COC1=C(C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC)OCO3)C(=O)OC1 | CI | 0 |
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