Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2 |
InChI | InChI | 1.03 | InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/t22-/m0/s1 |
InChIKey | InChI | 1.03 | KWLVWJPJKJMCSH-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C |
SMILES | CACTVS | 3.385 | COc1cc(CCNC(=O)[CH](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1cc(ccc1OCC#C)CCNC(=O)[C@H](c2ccc(cc2)Cl)OCC#C |
SMILES | OpenEye OEToolkits | 1.9.2 | COc1cc(ccc1OCC#C)CCNC(=O)C(c2ccc(cc2)Cl)OCC#C |