Mrv2104 05272302332D 28 30 0 0 0 0 999 V2000 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 1.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 2.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 2.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 3.6226 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9702 3.2795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 3.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 3.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 3.5496 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8662 4.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 8 15 2 0 0 0 0 1 16 1 4 0 0 0 16 17 2 0 0 0 0 17 18 1 4 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 24 28 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 4 2 1 5 -1 22 -1 26 -1 M END > NP0339880 > NP-MRD > [O-]C(=O)C1CC2=CC(=O)C(=O)C=C2[N+]1=CC=C1CC(NC(=C1)C([O-])=O)C([O-])=O > InChI=1/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H3,23,24,25,26,27,28)/p-2 > MCTHLMSFLMEBEK-UHFFFAOYNA-L > C18H12N2O8 > 384.301 > 384.060462514 > 9 > 40 > 35.04710494173597 > 1 > 1 > -2 > 0 > 1-[2-(2,6-dicarboxylato-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5,6-dioxo-2,3,5,6-tetrahydro-1H-1lambda5-indol-1-ylium-2-carboxylate > -3.994823983151315 > 0 > 3 > -1 > 3.9066676421736193 > 2.868401824751172 > 1.2445682166468874 > 169.57 > 139.54699999999997 > 4 > 1 > 1-[2-(2,6-dicarboxylato-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-5,6-dioxo-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate > 0 > NP0339880 > betanidin quinone $$$$