54250171 -OEChem-03282409392D 36 37 0 0 0 0 0 0 0999 V2000 4.5981 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 1 0 0 0 0 2 33 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 5 20 1 0 0 0 0 5 36 1 0 0 0 0 6 23 3 0 0 0 0 7 24 3 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 22 2 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 M END > 54250171 > 1 > 514 > 7 > 4 > 4 > AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADASBmAAwBoAAAgCYBqBSAAACAAAkIAAIiAEGiMgJpjKCFBKAcQEkwBEJmY+KzPDOoAABAAAYQABAAAIAADCAAAAAAAAAAA== > 2-[6-[2-(cyanomethyl)-3,4-dihydroxy-benzoyl]-2,3-dihydroxy-phenyl]acetonitrile > 2-[6-[[2-(cyanomethyl)-3,4-dihydroxyphenyl]-oxomethyl]-2,3-dihydroxyphenyl]acetonitrile > 2-[6-[2-(cyanomethyl)-3,4-dihydroxybenzoyl]-2,3-dihydroxyphenyl]acetonitrile > 2-[6-[2-(cyanomethyl)-3,4-dihydroxybenzoyl]-2,3-dihydroxyphenyl]acetonitrile > 2-[6-[2-(cyanomethyl)-3,4-bis(oxidanyl)phenyl]carbonyl-2,3-bis(oxidanyl)phenyl]ethanenitrile > 2-[6-[2-(cyanomethyl)-3,4-dihydroxy-benzoyl]-2,3-dihydroxy-phenyl]acetonitrile > InChI=1S/C17H12N2O5/c18-7-5-11-9(1-3-13(20)16(11)23)15(22)10-2-4-14(21)17(24)12(10)6-8-19/h1-4,20-21,23-24H,5-6H2 > QWEPSXZPZUKUFR-UHFFFAOYSA-N > 1.2 > 324.07462149 > C17H12N2O5 > 324.29 > C1=CC(=C(C(=C1C(=O)C2=C(C(=C(C=C2)O)O)CC#N)CC#N)O)O > C1=CC(=C(C(=C1C(=O)C2=C(C(=C(C=C2)O)O)CC#N)CC#N)O)O > 146 > 324.07462149 > 0 > 24 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 13 8 11 14 8 13 19 8 14 20 8 15 21 8 16 22 8 19 21 8 20 22 8 8 10 8 8 15 8 9 11 8 9 16 8 $$$$