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PDBeChem : Molecule Descriptors
Molecule : KXH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H19Cl2N3O2/c1-2-23-16(22)12-10-21(8-4-3-7-19)20-15(12)11-5-6-13(17)14(18)9-11/h5-6,9-10H,2-4,7-8,19H2,1H3 |
2 |
InChIKey
|
InChI |
1.03 |
XOCDXRVHDVXMSJ-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN |
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