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PDBeChem : Molecule Descriptors
Molecule : GKQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H23ClN4O/c22-18-5-3-4-16(12-18)14-23-21(27)17-6-7-20-19(13-17)24-15-26(20)11-10-25-8-1-2-9-25/h3-7,12-13,15H,1-2,8-11,14H2,(H,23,27) |
2 |
InChIKey
|
InChI |
1.03 |
KDORBCZWJTXUAC-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Clc1cccc(CNC(=O)c2ccc3n(CCN4CCCC4)cnc3c2)c1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)Cl)CNC(=O)c2ccc3c(c2)ncn3CCN4CCCC4 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Clc1cccc(CNC(=O)c2ccc3n(CCN4CCCC4)cnc3c2)c1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)Cl)CNC(=O)c2ccc3c(c2)ncn3CCN4CCCC4 |
|