Mrv2104 02072310582D 10 10 0 0 0 0 999 V2000 0.2184 0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 0.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -0.9552 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2074 0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 0.2933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9177 1.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 M CHG 1 5 1 M END > PHUB002590 > phytohub > C[N+]1=CC=CC(=C1)C(N)=O > InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 > LDHMAVIPBRSVRG-UHFFFAOYSA-O > C7H9N2O > 137.161 > 137.070939338 > 1 > 19 > 0.9999941912640983 > 14.251177983907619 > 1 > 1 > 1 > 0 > 3-carbamoyl-1-methylpyridin-1-ium > -3.72 > -4.337154676471745 > -2.38 > 0 > 1 > 1 > 1 > 12.235695069277828 > -1.5296412362667111 > 46.97 > 39.1349 > 1 > 1 > 7.25e-01 g/l > 1-methylnicotinamide > 0 $$$$