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PDBeChem : Molecule Descriptors
Molecule : MVL
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H12N2O4/c11-3-4-5(12)6(13)7(14)8-9-1-2-10(4)8/h1-2,4-7,11-14H,3H2/t4-,5-,6+,7+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
RZRDQZQPTISYKY-JWXFUTCRSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
n1ccn2c1C(O)C(O)C(O)C2CO |
4 |
SMILES
|
CACTVS |
3.385 |
OC[CH]1[CH](O)[CH](O)[CH](O)c2nccn12 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cn2c(n1)C(C(C(C2CO)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn12 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cn2c(n1)[C@H]([C@H]([C@@H]([C@H]2CO)O)O)O |
|