|
PDBeChem : Molecule Descriptors
Molecule : 19Q
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ODYYFDDUIDLRBK-QMMMGPOBSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(O)(C)C |
4 |
SMILES
|
CACTVS |
3.370 |
C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3 |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@@H](C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3 |
|