6850756 -OEChem-04232419132D 66 67 0 1 0 0 0 0 0999 V2000 2.2690 9.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1496 11.3588 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2836 9.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1502 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 1.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 8.6415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.3367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 7.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 8.3588 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.1502 1.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.3367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 7.3367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2690 8.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 7.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 9.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0157 8.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0157 9.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7477 8.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 10.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7477 9.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 7.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1496 10.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2842 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1502 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2842 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2842 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 2.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 2.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 8.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 6.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 7.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 9.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 10.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 9.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 5.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 5.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 9.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 8.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4787 8.5488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2847 8.5488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 10.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2847 10.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2617 7.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 6.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5017 7.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8812 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8812 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6871 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2842 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1502 4.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 3.2179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 3.2179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 4 28 2 0 0 0 0 5 34 1 0 0 0 0 5 62 1 0 0 0 0 6 34 2 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 22 1 0 0 0 0 12 24 2 0 0 0 0 12 27 1 0 0 0 0 13 32 1 0 0 0 0 13 33 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 29 30 1 0 0 0 0 29 32 2 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 M CHG 2 3 -1 12 1 M END > 6850756 > 1 > 594 > 9 > 1 > 1 > AAADceB7uAAAAAAAAAAAAAAAAAAAASIAAAAsWLAAAAAAAEAB+AAAHgAACAAADCjhmgY/jJMMFkCoAjn3/ACCiCE1IiAJ2CG+bNiMZvrE/buWeajuxzPI+caYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > furan;1-methylpyridin-1-ium-3-carboxylate;nicotinic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione > furan;1-methyl-3-pyridin-1-iumcarboxylate;3-pyridinecarboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione > furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione > furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione > furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione > furan;nicotinic acid;trigonelline;1,3,7-trimethyl-4,5-dihydropurine-2,6-quinone > InChI=1S/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H > GCXWWLLWAMSGEL-UHFFFAOYSA-N > 524.20194725 > C25H28N6O7 > 524.5 > CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O > CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O > 164 > 524.20194725 > 0 > 38 > 0 > 2 > 0 > 0 > 0 > 4 > -1 > 1 5 255 > 15 11 3 12 22 8 12 24 8 13 32 8 13 33 8 14 16 3 22 23 8 23 25 8 24 26 8 25 26 8 29 30 8 29 32 8 30 31 8 31 33 8 35 36 8 35 37 8 36 38 8 7 37 8 7 38 8 $$$$