54676537 -OEChem-10051719353D 41 43 0 1 0 0 0 0 0999 V2000 -2.6378 -0.6615 1.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 0.8423 -1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 0.2111 2.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 3.6354 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -2.4109 0.5462 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7592 -2.8859 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 -2.2680 -0.3708 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2741 1.3183 0.4368 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0367 0.5790 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 2.4731 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 0.3660 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 0.3809 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 -0.3665 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 0.0427 1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -0.3316 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 0.1905 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 3.6124 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -0.8681 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 -1.2045 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 -0.6824 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 -0.6071 -1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -1.3798 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 4.7575 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 -1.5909 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 -1.3303 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4597 -1.8218 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 1.7907 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 2.9445 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 2.1462 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -0.2133 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 0.7270 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -1.7300 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -0.7939 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -0.2614 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 4.3859 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 5.4935 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 5.2363 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 -1.9717 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7590 -1.5126 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 1.1893 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3803 -2.3834 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 22 2 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 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 41 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > DB01418 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VABCILAOYCMVPS-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O > InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3 > VABCILAOYCMVPS-UHFFFAOYSA-N > C19H15NO6 > 353.3255 > 353.089937217 > 5 > 41 > -0.9877415581663802 > 34.442397864629385 > 1 > 1 > 0 > 1 > 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one > 2.53 > 2.6846915516666665 > -4.52 > 0 > -1 > 3 > -1 > 19.501761204263364 > 5.093791944054675 > -6.903837462251043 > 106.74000000000001 > 93.18059999999998 > 5 > 1 > 1.06e-02 g/l > biotin > 0 $$$$