 |
PDBeChem : Molecule Descriptors
Molecule : ASE
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) |
2 |
InChIKey
|
InChI |
1.03 |
MVAWJSIDNICKHF-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(NCCc2c1cc(O)ccc1nc2)C |
4 |
SMILES
|
CACTVS |
3.341 |
CC(=O)NCCc1c[nH]c2ccc(O)cc12 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)NCCc1c[nH]c2c1cc(cc2)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)NCCc1c[nH]c2ccc(O)cc12 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)NCCc1c[nH]c2c1cc(cc2)O |
|