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PDBeChem : Molecule Descriptors
Molecule : NBL
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
IMTUSTXBVIALBC-SJORKVTESA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
N#CN2CCC(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C2 |
4 |
SMILES
|
CACTVS |
3.341 |
CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH]2CCN(C2)C#N |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)CC(C(=O)NC1CCN(C1)C#N)NC(=O)OCc2ccccc2 |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]2CCN(C2)C#N |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)C[C@@H](C(=O)N[C@@H]1CCN(C1)C#N)NC(=O)OCc2ccccc2 |
|