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PDBeChem : Molecule Descriptors
Molecule : UH5
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C17H24N4O5/c18-7-4-8-25-17-14(16(24)15(23)13(10-22)26-17)21-9-12(19-20-21)11-5-2-1-3-6-11/h1-3,5-6,9,13-17,22-24H,4,7-8,10,18H2/t13-,14+,15-,16-,17+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
XCUIOLRELJNONY-JJTUDDRGSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
NCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3ccccc3 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)c2cn(nn2)C3C(C(C(OC3OCCCN)CO)O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n2cc(nn2)c3ccccc3 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)c2cn(nn2)[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OCCCN)CO)O)O |
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