smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
BC#N.Cc1cn(CCCN(C)C)c(=O)[nH]c1=O | CI | 0 |
BC#N.CN(C)CCCn1ccc(=O)[nH]c1=O | CI | 0 |
Cn1cc(B(O)O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(COCCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(COCCOS(C)(=O)=O)c(=O)[nH]c1=O | CI | 0 |
CC(=O)OCCCOCn1cc(C)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(COCCCO)c(=O)[nH]c1=O | CI | 0 |
C=CCSCCOCn1cc(C)c(=O)[nH]c1=O | CI | 0 |
OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O | CI | 0 |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O | CI | 0 |
OCC1OC(n2cnc3cncnc32)C(O)C1O | CI | 0 |
CC(=O)Nc1nc(Cl)c2ncn(C3CCCO3)c2n1 | CI | 0 |
Nc1nc(S)c2ncn(C3CC(O)C(CO)O3)c2n1 | CI | 0 |
Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1 | CI | 0 |
NCC1OC(n2cnc3c(N)ncnc32)CC1O | CI | 0 |
CC(C)=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O | CI | 0 |
OCC1OC(n2cnc3cncnc32)CC1O | CI | 0 |
CC(O)C1OC(n2cnc3c(O)ncnc32)C(O)C1O | CI | 0 |
CC(O)C1OC(n2cnc3c(O)nc(N)nc32)C(O)C1O | CI | 0 |
Nc1nc(C=O)nc2c1ncn2C1OC(CO)C(O)C1O | CI | 0 |
NCCCCCC(CCN)SCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | CI | 0 |
OCC1OC(n2cnc3c(S)ncnc32)C(O)C1O | CI | 0 |
CN(C)C1C(CO)OC(n2cnc3c(N)ncnc32)C1O | CI | 0 |
OCC1CCC(n2cnc3c(O)ncnc32)O1 | CA | 1 |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)CP(=O)(O)O)C(O)C1O | CI | 0 |
Nc1ncnc2c1ncn2C1CCC(COP(=O)(O)O)O1.[LiH] | CM | 1 |
CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O.[NaH] | CI | 0 |
CCCCCCCCCCC#CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O | CI | 0 |
CCCCCCCCCCC=CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O | CI | 0 |
CCCCCCCCCCCCC(Br)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O.[NaH] | CI | 0 |
Nc1nc(O)c2ncn(C3CCC(CO)O3)c2n1 | CA | 1 |
[N-]=[N+]=NC1CC(CO)OC1n1cnc2c(N)ncnc21 | CI | 0 |
OCC1OC(n2cnc3c(I)ncnc32)C(O)C1O | CI | 0 |
CNc1ncnc2c1ncn2C1OC(CO)CC1F | CM | 1 |
Nc1nc(Cl)nc2c1ncn2C1CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[NaH] | CM | 1 |
CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O | CI | 0 |
CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C1O | CI | 0 |
Nc1ncnc2c1ncn2C1OC(CO)CC1O | CI | 0 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | CI | 0 |
Nc1ncc2ncn(C3CCC(CO)O3)c2n1 | CI | 0 |
Nc1ncnc2c1ncn2C1CC(CO)C(CO)O1 | CI | 0 |
Nc1nc(Cl)c2ncn(C3OC(CO)CC3F)c2n1 | CI | 0 |
Nc1nc(O)c2ncn(C3OC(CO)CC3F)c2n1 | CM | 1 |
CCCCCCCCCCCCC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(=O)NCC(N)=O.[NaH] | CI | 0 |
C=C(CCCCCCCCC)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O.[NaH] | CI | 0 |
Nc1ncnc2c1ncn2C1CC(CO)CO1 | CI | 0 |
OCC1CC(F)C(n2cnc3c(Cl)ncnc32)O1 | CI | 0 |
CC1(CO)CC(O)C(n2cnc3c(N)ncnc32)O1 | CI | 0 |
CCC(=O)Nc1nc(O)c2ncn(C3OC(COC(=O)CC)C(OC(=O)CC)C3OC(=O)CC)c2n1 | CI | 0 |
CC(C)C(=O)Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1 | CI | 0 |
OCC1OC(n2cnc3c(O)nc(F)nc32)C(O)C1O | CI | 0 |
CC(C)(C)C(=O)OCC1CCC(n2cnc3c(O)nc(N)nc32)O1 | CI | 0 |
Nc1ncnc2c1ncn2C1OC(CSC(F)F)C(O)C1O | CI | 0 |
Nc1ncnc2c1ncn2C1OC(CSC(F)(F)F)C(O)C1O | CI | 0 |
Nc1ncnc2c1ncn2C1OC(CSCC(F)(F)F)C(O)C1O | CI | 0 |
Nc1nc(N)c2ncn(C3OC(CO)CC3F)c2n1 | CM | 1 |
COc1ncnc2c1ncn2C1OC(CO)CC1F | CI | 0 |
CC1(CO)OC(n2cnc3c(N)ncnc32)C(O)C1O | CI | 0 |
COC1CC(n2cnc3c(N)ncnc32)OC1CO | CI | 0 |
C=CCOC1CC(n2cnc3c(N)ncnc32)OC1CO | CI | 0 |
OCC1CC(F)C(n2cnc3c(Br)ncnc32)O1 | CI | 0 |
OCC1CC(F)C(n2cnc3c(I)ncnc32)O1 | CI | 0 |
CN(C)c1ncnc2c1ncn2C1OC(CO)CC1F | CM | 1 |
CCNc1ncnc2c1ncn2C1OC(CO)CC1F | CI | 0 |
OCC1CC(F)C(n2cnc3c(NO)ncnc32)O1 | CI | 0 |
CONc1ncnc2c1ncn2C1OC(CO)CC1F | CI | 0 |
OCC1CC(F)C(n2cnc3c(F)ncnc32)O1 | CI | 0 |
O=[N+]([O-])c1ncnc2c1ncn2C1OC(CO)CC1F | CI | 0 |
CCOc1ncnc2c1ncn2C1OC(CO)CC1F | CI | 0 |
Cl.NNc1ncnc2c1ncn2C1OC(CO)CC1F | CM | 1 |
N.Nc1ncnc2c1ncn2C1OC(CCP(=O)(O)O)C(O)C1O | CI | 0 |
CC(C)=NOC(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(O)nc(N)nc32)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(n2cnc3c(N)ncnc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
CC(C)C(=O)OCC1OC(n2c(Br)nc3c(O)nc(N)nc32)C(OC(=O)C(C)C)C1OC(=O)C(C)C | CI | 0 |
CCCCCCCCCCCCCCCCOCC(Cl)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.[NaH] | CI | 0 |
CCOP(=O)(OCC)OC1CC(n2cnc3c(N(CC)CC)ncnc32)OC1CO[Si](C)(C)C(C)(C)C | CI | 0 |
Nc1ncnc2c1ncn2C1OC(C(O)CO)C(O)C1O | CI | 0 |
CCCCCCCCCCCCCCCCP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.[NaH] | CI | 0 |
CCCCCCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.[NaH] | CI | 0 |
CCCCCCCCCCCCCCCCOCC(Cl)CP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.[NaH] | CI | 0 |
Cl.Nc1ncnc2c1ncn2C1OC(CO)CC1F | CM | 1 |
CCOC(=O)Cc1nc2c(N)ncnc2n1C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
NC(=O)Cc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O | CI | 0 |
CCNC(=O)Cc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O | CI | 0 |
CCOC(=O)Cc1nc2c(O)ncnc2n1C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
NC(=O)Cc1nc2c(O)ncnc2n1C1OC(CO)C(O)C1O | CI | 0 |
CCNC(=O)Cc1nc2c(O)ncnc2n1C1OC(CO)C(O)C1O | CI | 0 |
CC1OC(n2cnc3c(N)nc(Cl)nc32)C(C)(O)C1O | CI | 0 |
CCNc1nc(O)c2ncn(C3CC(O)C(COP(=O)(O)O)O3)c2n1.N | CI | 0 |
COc1ncnc2c1ncn2C1OC(CO)(C(F)(F)F)C(O)C1O | CI | 0 |
COc1ncnc2c1ncn2C1CC(O)C(CO)(C(F)(F)F)O1 | CI | 0 |
Nc1ncnc2c1ncn2C1OC(CO)(C(F)(F)F)C(O)C1O | CI | 0 |
Nc1ncnc2c1ncn2C1CC(O)C(CO)(C(F)(F)F)O1 | CI | 0 |
Nc1nc(O)c2ncn(C3OC(CO)(C(F)(F)F)C(O)C3O)c2n1 | CI | 0 |
OCC1(C(F)(F)F)OC(n2cnc3c(O)ncnc32)CC1O | CI | 0 |
CC1(CO)OC(n2cnc3cncnc32)CC1O | CA | 1 |
CC(C)(C)[Si](C)(C)OC1C(C=NO)OC(n2cnc3c(N)ncnc32)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
CCOC(=S)SC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COC1OCC(N)C(O)C1O | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.