種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n2c4c3c(c(O)c1cc(OC)ccc1n3c2)C(NCC[N+](O)(C)C)CC4 |
InChI | InChI | 1.03 | InChI=1S/C19H24N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4,7,10-11,14,20,25H,5-6,8-9H2,1-3H3/p+1/t14-/m0/s1 |
InChIKey | InChI | 1.03 | VTPADFJSUDVABF-AWEZNQCLSA-O |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2n3cnc4CC[C@H](NCC[N+](C)(C)O)c(c(O)c2c1)c34 |
SMILES | CACTVS | 3.370 | COc1ccc2n3cnc4CC[CH](NCC[N+](C)(C)O)c(c(O)c2c1)c34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O |
SMILES | OpenEye OEToolkits | 1.7.2 | C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O |