種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C2N(c1nc(n(c1C(=O)N2C)Cc3ccccc3)N4CC[NH2+]CC4)C |
SMILES_CANONICAL | CACTVS | 3.341 | CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O |
SMILES | CACTVS | 3.341 | CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C |
InChI | InChI | 1.03 | InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1 |
InChIKey | InChI | 1.03 | QFSMMXJBEBXTJP-UHFFFAOYSA-O |