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PDBeChem : Molecule Descriptors
Molecule : NX8
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H23N7O4/c17-13-9-14(21-6-20-13)23(7-22-9)16-11(25)10(24)12(27-16)15(26)19-5-8-1-3-18-4-2-8/h6-8,10-12,16,18,24-25H,1-5H2,(H,19,26)(H2,17,20,21)/t10-,11+,12-,16+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
QORMXDVXCHKGRB-MEQWQQMJSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCC4CCNCC4 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCC4CCNCC4)O)O)N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC4CCNCC4 |
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)NCC4CCNCC4)O)O)N |
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