449394 -OEChem-10051720113D 44 45 0 1 0 0 0 0 0999 V2000 1.2903 2.2006 0.9351 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4117 -1.0114 -1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9879 0.6227 0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 -2.1294 1.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 -1.7922 -0.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7882 2.0949 -1.1216 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2840 -2.7341 1.2823 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3404 -0.0272 -1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -3.3874 0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 -0.9717 -0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 0.8837 -0.9202 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3941 -2.4837 0.7564 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1354 1.4452 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 0.0384 -0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6835 1.6469 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 2.1201 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 1.3559 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 2.0186 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1220 -0.0770 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 2.3072 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 1.5430 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 1.1983 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -1.9732 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -0.1193 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 1.5408 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 0.5312 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -1.1288 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 -0.8036 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 -2.9086 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 1.6492 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 2.2017 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5752 -0.1355 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 2.3451 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 0.9925 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 -0.9679 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 2.6767 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 1.3322 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -0.3563 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 2.5914 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 -3.5116 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -3.5678 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -2.3424 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3719 -1.0476 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -2.6127 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 43 1 0 0 0 0 3 19 2 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 35 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 M CHG 4 6 -1 7 -1 11 1 12 1 M END > DB03239 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VZSQTOXQXPKQJX-ZDUSSCGKSA-N/SDF?record_type=3d > [H][C@@](CC1=CC=C(OC2=CC(=C(O)C(=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)(NC(C)=O)C(O)=O > InChI=1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1 > VZSQTOXQXPKQJX-ZDUSSCGKSA-N > C17H15N3O9 > 405.3157 > 405.080829093 > 8 > 44 > -1.9952237944298852 > 36.82344244700276 > 1 > 3 > 0 > 1 > (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitrophenoxy)phenyl]propanoic acid > 2.85 > 1.9731518959999998 > -4.66 > 0 > -2 > 2 > -2 > 4.681316928075555 > 2.9817180468236963 > -1.9751901218486645 > 182.14 > 95.42279999999998 > 8 > 1 > 8.94e-03 g/l > biotin > 0 $$$$