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PDBeChem : Molecule Descriptors
Molecule : H93
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
UTAIYTHAJQNQDW-KQYNXXCUSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CN1C(=Nc2n(cnc2C1=O)[CH]3O[CH](CO)[CH](O)[CH]3O)N |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN1C(=O)c2c(n(cn2)C3C(C(C(O3)CO)O)O)N=C1N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CN1C(=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)N |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN1C(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C1N |
|