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PDBeChem : Molecule Descriptors
Molecule : W0V
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H15N3O/c1-8(2)12(16)13-7-11-14-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15) |
2 |
InChIKey
|
InChI |
1.03 |
KBFKODIOYYFXAF-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
n1c(CNC(=O)C(C)C)nc2c1cccc2 |
4 |
SMILES
|
CACTVS |
3.385 |
CC(C)C(=O)NCc1[nH]c2ccccc2n1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)C(=O)NCc1[nH]c2ccccc2n1 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)C(=O)NCc1[nH]c2ccccc2n1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)C(=O)NCc1[nH]c2ccccc2n1 |
|