DIM

概要

化合物名

プログラム	バージョン	表記
ACDLabs	10.04	1-amino-3-({[4-({[4-(formylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)propan-1-iminium
OpenEye OEToolkits	1.5.0	[1-amino-3-[[4-[(4-formamido-1-methyl-imidazol-2-yl)carbonylamino]-1-methyl-imidazol-2-yl]carbonylamino]propylidene]azanium

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