smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCCCCCCCCCOCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
CCCCCSCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
CCCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1F | CA | 1 |
CCCCCCCCCCCCC(F)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
Cc1cn(C2CC(F)C(COC(=O)CCCCCCCCCCCBr)O2)c(=O)[nH]c1=O | CA | 1 |
CCCCCCCCCCCCC(Br)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCC(=O)C(C)(C)C)OCC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O | CA | 1 |
CC(=O)COP(=O)(OCC(C)=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
CCCCCCC(=O)COP(=O)(OCC(=O)CCCCCC)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
Cc1cn(C2CC(F)C(COC(=O)CCCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O | CA | 1 |
COCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1F | CA | 1 |
CCSCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1F | CA | 1 |
CCSCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1F | CA | 1 |
Cc1cn(C2CC(N=[N+]=[NH2+])C(COC(=O)CCCCCCCCCCCI)O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CC(N(C)O)C(CO)O2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(C2CC(NO)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(ON)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCF)O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCCl)O2)c(=O)[nH]c1=O | CA | 1 |
COC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | CI | 0 |
COC1CC(n2ccc(=O)[nH]c2=O)OC1CO | CI | 0 |
CCOP(=O)(OCC)C1(O)CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | CI | 0 |
CCCCNN=Nc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | CI | 0 |
CONC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | CI | 0 |
COC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)OC | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cc(I)c(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(C=[N+]([O-])C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
CCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O.[NaH] | CI | 0 |
CCCCCCCCCCCCCCCCOCC(Cl)COP(=O)(O)OP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O.[NaH] | CI | 0 |
CCOP(=O)(OCC)OC1CC(n2cc(C)c(=O)n(C)c2=O)OC1CO[Si](C)(C)C(C)(C)C | CI | 0 |
Cc1cn(C2OC(CO)C(CN=[N+]=[N-])C2O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCOCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCOCCCCCCCCCl)O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CC(O)C(CN(O)C(N)=O)O2)c(=O)[nH]c1=O | CI | 0 |
CCOP(=O)(OCC)C1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O | CI | 0 |
CCOP(=O)(O)C1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O | CI | 0 |
CCOP(=O)(OCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | CI | 0 |
CC(=O)OCC1OC(n2c(C#N)cc(=O)[nH]c2=O)CC1OC(C)=O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O[Si](C)(C)C(C)(C)C | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CM | 1 |
CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1CC#N | CI | 0 |
CN(C)C(=O)OCOP(=O)(OCOC(=O)N(C)C)OCC1CCC(n2ccc(=O)[nH]c2=O)O1 | CI | 0 |
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O | CI | 0 |
Cc1cn(C2CCC(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O | CA | 1 |
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OCC1CCC(n2ccc(=O)[nH]c2=O)O1 | CA | 1 |
COC(=O)CC1C(COC(C)=O)OC(n2ccc(=O)[nH]c2=O)C1OC(C)=O | CI | 0 |
CCC[CH-][N+](=O)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C | CI | 0 |
CCCCN(O)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C | CI | 0 |
COC(=O)CC1C(COC(C)=O)OC(n2cc(C)c(=O)[nH]c2=O)C1OC(C)=O | CI | 0 |
C#CC1(O)C(CO)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
C#CC1(O)C(C=NO)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
Cc1cn(C2CCC(CO)(CF)O2)c(=O)[nH]c1=O | CI | 0 |
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC | CI | 0 |
CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CI | 0 |
Cc1cn(C2CC(NO)C(CO)O2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(C2CC(N(O)C(N)=O)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
C=CC1(O)CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | CI | 0 |
Cc1cn(C2CC(N)C(CN)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2OC(CO)(C(F)(F)F)C(O)C2O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(O)C(CO)(C(F)(F)F)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CCC(CO)(C(F)(F)F)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2OC(CO)C(CC(N)=O)C2O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(NC(=O)NO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1CC(=N)NO | CI | 0 |
Cc1cn(C2CC(NC(=O)NO)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(CN(O)C(N)=O)O2)c(=O)[nH]c1=O | CI | 0 |
C=CCC1C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
Cc1cn(C2CC(ONC(N)=O)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
CC(=O)SCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | CI | 0 |
CCCCCCCN(O)CC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O | CI | 0 |
CCCCCCC=[N+]([O-])CC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
C=CCC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C | CI | 0 |
CCOP(=O)(OCC)C(C1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)N(C)O | CI | 0 |
Cc1cn(C2CC(NC(=O)N(C)O)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(C=[N+](C)[O-])O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(NC(=O)N(C)O)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(SCCO)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
C=CCC1(O)CC(n2cc(C)c(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C | CI | 0 |
C=CCC1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1n1ccc(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CCC(C=NO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CCC(COP(=O)(OCC(=O)C(C)(C)C)OCC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O | CM | 1 |
CCCCCCC(=O)COP(=O)(OCC(=O)CCCCCC)OCC1CCC(n2cc(C)c(=O)[nH]c2=O)O1 | CM | 1 |
CCCCCCCCCCCCCCCCCCOC(CO)COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1F | CA | 1 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(C=NO)O2)c(=O)[nH]c1=O | CI | 0 |
CC(C)(C)[Si](C)(C)OC1C(CC#N)C(CO)OC1n1ccc(=O)[nH]c1=O | CI | 0 |
CC(C)(C)[Si](C)(C)OC1C(C=NO)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
Cc1cn(C2CC(O)C(CNC(=O)NO)O2)c(=O)[nH]c1=O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1(O)CC=NO | CI | 0 |
C=CCC1(O)C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
[CH2-][N+](=O)CCC1(O)C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
C=CCC1(O)CC(n2ccc(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)CC1(O)CC=NO | CI | 0 |
CONC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C | CI | 0 |
NC(=O)CC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O | CI | 0 |
[CH2-][N+](=O)CCC1(O)CC(n2ccc(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C | CI | 0 |
CCOC(=O)CC1(O)C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1(O)C(N=[N+]=[N-])C(N)=O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1(O)C(Cl)C(N)=O | CI | 0 |
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | CI | 0 |
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