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PDBeChem : Molecule Descriptors
Molecule : KUQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H18N2O5/c18-7-10-11(19)12(20)13(21)14(22-10)9-6-16-15(17-9)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2,(H,16,17)/t10-,11-,12+,13-,14+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
HSTOUPNMEGVFOM-RGDJUOJXSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c[nH]c(n2)c3ccccc3 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)c2[nH]cc(n2)C3C(C(C(C(O3)CO)O)O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c[nH]c(n2)c3ccccc3 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)c2[nH]cc(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
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