種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C23H31N5O5.Tb/c29-15-3-8-26-9-11-27(16-18-4-1-6-20(24-18)22(30)31)13-14-28(12-10-26)17-19-5-2-7-21(25-19)23(32)33;/h1-2,4-7,29H,3,8-17H2,(H,30,31)(H,32,33);/q;+10/p-2 |
InChIKey | InChI | 1.06 | JLGGHJSBQXXDKT-UHFFFAOYSA-L |
SMILES_CANONICAL | CACTVS | 3.385 | OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O[Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34 |
SMILES | CACTVS | 3.385 | OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O[Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2[n+]3c(c1)C(=O)O[Tb+3]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[N+]6(C2)CC[N+]7(CC9)CCCO |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2[n+]3c(c1)C(=O)O[Tb+3]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[N+]6(C2)CC[N+]7(CC9)CCCO |