種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NC(C)C)OC1CCC(c2c1nnn2Cc3ccc(OC)cc3)(C)O |
InChI | InChI | 1.03 | InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m1/s1 |
InChIKey | InChI | 1.03 | CDAJJINZTVFCPA-BEFAXECRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(Cn2nnc3[C@@H](CC[C@](C)(O)c23)OC(=O)NC(C)C)cc1 |
SMILES | CACTVS | 3.385 | COc1ccc(Cn2nnc3[CH](CC[C](C)(O)c23)OC(=O)NC(C)C)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)NC(=O)O[C@@H]1CC[C@](c2c1nnn2Cc3ccc(cc3)OC)(C)O |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)(C)O |