種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1ccccc1CNC(=O)N(c2nc(ncc2)NC(C(O)(C)C)C)c3ccc(OC)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1)N(C(=O)NCc2ccccc2Cl)c3ccnc(N[C@@H](C)C(C)(C)O)n3 |
SMILES | CACTVS | 3.341 | COc1ccc(cc1)N(C(=O)NCc2ccccc2Cl)c3ccnc(N[CH](C)C(C)(C)O)n3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)NCc3ccccc3Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)NCc3ccccc3Cl |
InChI | InChI | 1.03 | InChI=1S/C24H28ClN5O3/c1-16(24(2,3)32)28-22-26-14-13-21(29-22)30(18-9-11-19(33-4)12-10-18)23(31)27-15-17-7-5-6-8-20(17)25/h5-14,16,32H,15H2,1-4H3,(H,27,31)(H,26,28,29)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | ZHBOBAJCKHPQBT-INIZCTEOSA-N |