smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO | CI | 0 |
COC(=N)C(C#N)=NC1OCC(O)C(O)C1O | CI | 0 |
COC1CC(N)C(O)C(CN=[N+]=[N-])O1 | CI | 0 |
CC[As](CC)SCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(OC1C(N)C(O)OC(CO)C1O)C(=O)O | CI | 0 |
CC(=O)OCC1OC(OC(C)=O)C(NC(=O)CI)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COP(=O)(CC(=O)CCCCCOC1CCCCO1)OC | CI | 0 |
CC=C(CCCCOC1CCCCO1)[Si](C)(C)C | CI | 0 |
ClCCCCOC1CCCCO1 | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.[NaH] | CI | 0 |
COC1CCC(O)C(CO)O1 | CI | 0 |
COC1CCC(OS(C)(=O)=O)C(CO)O1 | CI | 0 |
COC1CC(OC)C(O)C(CO)O1 | CI | 0 |
CCOC(=O)CC(C)OC1CCCCO1 | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.[NaH] | CI | 0 |
CCCOC1OC(CS(=O)(=O)O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.[NaH] | CI | 0 |
C=CCOC1OC(CS(=O)(=O)O)C(O)C(O)C1O.[NaH] | CI | 0 |
CC(=O)OC1C(CCl)OC(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O | CI | 0 |
CCOC(=O)C#CCCC=C(C)COC1CCCCO1 | CI | 0 |
CCCCCCCCSC1OC(CO)C(O)C(O)C1O | CI | 0 |
CCOC(=O)C#CCCOC1CCCCO1 | CI | 0 |
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O | CI | 0 |
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC)C(NC(=O)N(CCCl)N=O)C(O)C1O | CI | 0 |
CCCCCCCCCCCCCCCCOC1OC(CBr)C(O)C(O)C1O | CI | 0 |
CCCCCCCCCCCCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CCCCCCCCCCCCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1O | CI | 0 |
CCCCCCCCCCCCCCCCOCC(COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)OCCCCCCCCCCCCCCCC | CI | 0 |
CCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O | CI | 0 |
CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OCCCCCCCCCCCCCCCC | CI | 0 |
CCCCCCCCCCCCCCCCOC1OC(CS(=O)(=O)O)C(O)C(O)C1O.[NaH] | CI | 0 |
CCCCCCCCCCCCCCCCOCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OCCCCCCCCCCCCCCCC.[NaH] | CI | 0 |
CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OCCCCCCCCCCCCCCCC.ClC(Cl)Cl | CI | 0 |
CCCCCC.CCCCCCCCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CCCCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CCCCCCCCCCCCCCCCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CCCCCCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O.ClC(Cl)Cl | CI | 0 |
CCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O | CI | 0 |
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC.[NaH] | CI | 0 |
COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=O)N(CCCl)N=O | CI | 0 |
COC1OC(CO)C(O)C(OC(C)=O)C1NC(=O)N(CCCl)N=O | CI | 0 |
CCCCCCCCCCCC(=O)OCC1OC(OC)C(NC(=O)N(CCCl)N=O)C(O)C1O | CI | 0 |
CCCCCCCCCCCCCC(=O)OCC1OC(OC)C(NC(=O)N(CCCl)N=O)C(O)C1O | CI | 0 |
CCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC)C1NC(=O)N(CCCl)N=O | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC)C(NC(=O)N(CCCl)N=O)C(O)C1O | CI | 0 |
CCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC)C1NC(=O)N(CCCl)N=O | CI | 0 |
CCCCCCCC(=O)OCC1OC(OC)C(NC(=O)N(CCCl)N=O)C(O)C1O | CI | 0 |
CC(O)C(C(=O)O)N(CC1(O)OCC(O)C(O)C1O)N=O | CI | 0 |
CC(C)C(C(=O)O)N(CC1(O)OCC(O)C(O)C1O)N=O | CI | 0 |
CSCCC(C(=O)O)N(CC1(O)OCC(O)C(O)C1O)N=O | CI | 0 |
CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(N)=O | CI | 0 |
CC=CC#CC#CC(O)C(C=CCCCO)OC1OC(CO)C(O)C(O)C1O | CI | 0 |
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC.[NaH] | CI | 0 |
CC(=O)OCC1OC(OC(C)=O)C(NC#N)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(C)(C)C(=O)OCC1OC(N=[N+]=[N-])C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C | CI | 0 |
COC1CCC(OS(C)(=O)=O)CO1 | CI | 0 |
C=C(C)COC1CCCCO1 | CI | 0 |
COC1(C)CCC(OS(C)(=O)=O)CO1 | CI | 0 |
COC1CCC(OS(C)(=O)=O)C(C)O1 | CI | 0 |
CCOC1OC(C)(C=C(C#N)C#N)CCC1C | CI | 0 |
OCC1OC(NC(=S)NCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C1O | CI | 0 |
OCC1OC(NC(=S)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C1O | CI | 0 |
O=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC1OC(CO)C(O)C(O)C1O | CI | 0 |
COC1OC(COC(=O)NCCCCC(=O)C(F)(F)F)C(O)C(O)C1O | CI | 0 |
COC1OC(COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C1O | CI | 0 |
CC(CCC#CC(=O)O)OC1CCCCO1 | CI | 0 |
COC1CC(C)(N)C(O)C(C)O1 | CI | 0 |
CCCC1(N)CC(OC)OC(C)C1O | CI | 0 |
COC1CC(C)([N+](=O)[O-])C(O)C(C)O1 | CI | 0 |
CCCCCC(C)SC1(C(=O)OC)CC(OC(C)=O)C(NC(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1 | CI | 0 |
[N-]=[N+]=CC(=O)OC1CCOCC1 | CI | 0 |
CC(CC(=O)O)OC1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C | CI | 0 |
CC(CCO)OC1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C | CI | 0 |
CC1(C(=O)O)CCC(C(=O)O)C(C)(C)O1 | CI | 0 |
COC(=O)C=C(C)C=CCOC1CCCCO1 | CI | 0 |
CCCCC(C=CCOC1CCCCO1)=CC(=O)OCC | CI | 0 |
CCOC(=O)C(C(=O)OCC)C(=S)NC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(OCCCCCCO)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COC1OC(OCCC#N)C(OCCC#N)C(OCCC#N)C1OCCC#N | CI | 0 |
C=C(C(=O)O)C1CCC(CCC=C(C)CCC=C(C)CCC=C(C)C)CO1 | CI | 0 |
CC(=CC(=O)OCCCCCCCC(N)=O)C(O)C1OCC(CC=CC(C)C(C)O)C(O)C1O | CI | 0 |
NNC(=O)CCc1c[nH]c2ccccc12 | CI | 0 |
CCOC(=O)C(Cc1c[nH]c2ccc(N)cc12)(NC(C)=O)C(=O)OCC | CI | 0 |
CC(=O)O.CCC(N)Cc1c[nH]c2ccccc12 | CI | 0 |
CCOC(=O)Cc1c[nH]c2ccc(N(CCO)CCO)cc12 | CI | 0 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | CI | 0 |
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C=Cc1cc2ccccc2[nH]1 | CI | 0 |
Cn1c(CC(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c2ccccc21 | CI | 0 |
CCOP(=O)(CC(=O)c1cc2ccccc2[nH]1)OCC | CI | 0 |
COc1ccc2[nH]c(C)cc2c1CN | CI | 0 |
COC(=O)C(=Cc1c[nH]c2ccccc12)NC=O | CI | 0 |
CCOC(=O)C(=CNC(Cc1c[nH]c2ccccc12)C(=O)OC)C(=O)OCC | CI | 0 |
CSc1c(S(C)=O)[nH]c2cc(Br)cc(Br)c12 | CI | 0 |
C=CCCCn1ccc2ccccc21 | CI | 0 |
Cc1[nH]c2c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c2c1[N+](=O)[O-] | CI | 0 |
Cn1cc(C(=O)C(Cl)=C(Cl)C(=O)O)c2ccccc21 | CI | 0 |
COc1ccc2c(CCNC(C)=O)c(C(C)=O)[nH]c2c1 | CI | 0 |
CCOC(=O)C(=CC=CNCCc1c[nH]c2ccccc12)C(=O)OCC | CI | 0 |
CCOC(=O)C(=CC=CNC(Cc1c[nH]c2ccccc12)C(N)=O)C(=O)OCC | CI | 0 |
CC(C)=CCCC(C)=CCCC(C)=CCc1c[nH]c2ccccc12 | CI | 0 |
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