Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CNC(Cc1cnc2cccc(c12)OC)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C13H16N2O3/c1-14-10(13(16)17)6-8-7-15-9-4-3-5-11(18-2)12(8)9/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | JOAGQVMOKFVKHN-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](Cc1c[nH]c2cccc(OC)c12)C(O)=O |
SMILES | CACTVS | 3.385 | CN[CH](Cc1c[nH]c2cccc(OC)c12)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN[C@@H](Cc1c[nH]c2c1c(ccc2)OC)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CNC(Cc1c[nH]c2c1c(ccc2)OC)C(=O)O |