4055 -OEChem-10051719093D 21 22 0 0 0 0 0 0 0999 V2000 1.3588 2.3003 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -2.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 0.6927 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.6604 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 0.0500 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 1.1120 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -1.6942 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -1.2427 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 1.6652 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -1.0435 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 0.4998 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 1.2804 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 -0.0711 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -2.0229 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 2.7254 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 -2.0911 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -0.3454 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 1.1035 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.1028 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 2.0358 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 -0.3678 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > DB00170 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MJVAVZPDRWSRRC-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC(=O)C2=CC=CC=C2C1=O > InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 > MJVAVZPDRWSRRC-UHFFFAOYSA-N > C11H8O2 > 172.18 > 172.0524295 > 2 > 21 > 0.0 > 17.637158614910383 > 1 > 0 > 0 > 1 > 2-methyl-1,4-dihydronaphthalene-1,4-dione > 1.91 > 1.88986844 > -2.53 > 0 > 0 > 2 > 0 > -7.157932076756316 > 34.14 > 50.5403 > 0 > 1 > 5.04e-01 g/l > biotin > 1 $$$$