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PDBeChem : Molecule Descriptors
Molecule : UPS
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H13N2O7PS/c12-5-3-8(11-2-1-7(13)10-9(11)14)18-6(5)4-17-19(15,16)20/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,20)/t5-,6+,8+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
LGZBLTPUGKWVDT-SHYZEUOFSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=S)(O)O |
4 |
SMILES
|
CACTVS |
3.341 |
O[CH]1C[CH](O[CH]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=S)(O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=S)(O)O)O |
|