種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c2nc(NC(=O)c1nc(NC=O)cn1C)cn2C)NCCC(=[NH2+])\N |
SMILES_CANONICAL | CACTVS | 3.341 | Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)NCCC(N)=[NH2+] |
SMILES | CACTVS | 3.341 | Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)NCCC(N)=[NH2+] |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)NCCC(=[NH2+])N)C)NC=O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)NCCC(=[NH2+])N)C)NC=O |
InChI | InChI | 1.03 | InChI=1S/C14H19N9O3/c1-22-5-9(18-7-24)19-12(22)14(26)21-10-6-23(2)11(20-10)13(25)17-4-3-8(15)16/h5-7H,3-4H2,1-2H3,(H3,15,16)(H,17,25)(H,18,24)(H,21,26)/p+1 |
InChIKey | InChI | 1.03 | WISSDOJERIUENW-UHFFFAOYSA-O |