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PDBeChem : Molecule Descriptors
Molecule : 5PK
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
YTRRAUACYORZLX-FUHWJXTLSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
O[CH](C[CH]1n2cncc2c3ccccc13)C4CCCCC4 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
c1ccc2c(c1)-c3cncn3C2CC(C4CCCCC4)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
O[C@H](C[C@@H]1n2cncc2c3ccccc13)C4CCCCC4 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
c1ccc2c(c1)-c3cncn3[C@H]2C[C@H](C4CCCCC4)O |
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