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PDBeChem : Molecule Descriptors
Molecule : MDO
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H11N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4H,2-3,9H2,1H3,(H,12,13)/t4-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
OVDQQXSNYCENRU-BYPYZUCNSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C1C(\N=C(N1CC(=O)O)C(N)C)=C |
4 |
SMILES
|
CACTVS |
3.370 |
C[CH](N)C1=NC(=C)C(=O)N1CC(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
CC(C1=NC(=C)C(=O)N1CC(=O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
C[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
C[C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N |
|