種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(/c1ccc(C(/N)=[NH+]/CCC[NH+](C)C)cc1)(=[NH+]\CCC[NH+](C)C)N |
InChI | InChI | 1.03 | InChI=1S/C18H32N6/c1-23(2)13-5-11-21-17(19)15-7-9-16(10-8-15)18(20)22-12-6-14-24(3)4/h7-10H,5-6,11-14H2,1-4H3,(H2,19,21)(H2,20,22)/p+4 |
InChIKey | InChI | 1.03 | QAWYYAYHHZQCLB-UHFFFAOYSA-R |
SMILES_CANONICAL | CACTVS | 3.370 | C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C |
SMILES | CACTVS | 3.370 | C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[NH+](C)CCC[NH+]=C(c1ccc(cc1)/C(=[NH+]/CCC[NH+](C)C)/N)N |
SMILES | OpenEye OEToolkits | 1.7.2 | C[NH+](C)CCC[NH+]=C(c1ccc(cc1)C(=[NH+]CCC[NH+](C)C)N)N |