種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2cc(c1cncs1)ccc2N3CC(CNC(C)=O)OC3=O |
InChI | InChI | 1.03 | InChI=1S/C15H15N3O3S/c1-10(19)17-6-13-8-18(15(20)21-13)12-4-2-11(3-5-12)14-7-16-9-22-14/h2-5,7,9,13H,6,8H2,1H3,(H,17,19)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | WTZZWIUUAPRUHM-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)c3scnc3 |
SMILES | CACTVS | 3.385 | CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(cc2)c3scnc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)c3cncs3 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NCC1CN(C(=O)O1)c2ccc(cc2)c3cncs3 |