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PDBeChem : Molecule Descriptors
Molecule : NWW
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
BLMHAOGGJQDPLX-LKCKTBJASA-N |
3 |
SMILES
|
CACTVS |
3.385 |
NC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)N)O)O)N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
NC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)N)O)O)N |
|