Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OC |
InChI | InChI | 1.06 | InChI=1S/C16H17N3O4/c1-22-13-7-11-9(6-12(13)15(17)21)4-5-18-16(11)23-8-10-2-3-14(20)19-10/h4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20)/t10-/m0/s1 |
InChIKey | InChI | 1.06 | DKOZNISSKWTTSU-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O |
SMILES | CACTVS | 3.385 | COc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N |