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PDBeChem : Molecule Descriptors
Molecule : VEE
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H30N4O4/c16-19-18-8-6-4-2-1-3-5-7-17-12-9-13(21)15(23)14(22)11(12)10-20/h11-15,17,20-23H,1-10H2/t11-,12-,13+,14+,15+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GOBIPKNKUJPACR-VQJWOFKYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NCCCCCCCCN=[N+]=[N-] |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
C1C(C(C(C(C1O)O)O)CO)NCCCCCCCCN=[N+]=[N-] |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)C[C@@H]1NCCCCCCCCN=[N+]=[N-] |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C1[C@@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)NCCCCCCCCN=[N+]=[N-] |
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