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PDBeChem : Molecule Descriptors
Molecule : Y5D
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C28H32FN9O2S/c1-3-41(39,40)37-17-28(18-37,9-10-30)38-16-20(15-32-38)25-23-6-11-31-26(23)35-27(34-25)33-21-4-5-22(24(29)14-21)19-7-12-36(2)13-8-19/h4-6,11,14-16,19H,3,7-9,12-13,17-18H2,1-2H3,(H2,31,33,34,35) |
2 |
InChIKey
|
InChI |
1.03 |
KODVAIZRONHLFN-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c5c(c4c1c(ncc1)nc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N |
4 |
SMILES
|
CACTVS |
3.385 |
CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)nc6[nH]ccc36 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(c(c5)F)C6CCN(CC6)C |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)nc6[nH]ccc36 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(c(c5)F)C6CCN(CC6)C |
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