11963551 -OEChem-10051721183D 39 40 0 0 0 0 0 0 0999 V2000 2.2704 -3.0144 0.5472 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 1.5322 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -1.6931 -1.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 2.7406 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -1.6073 -0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 2.9148 1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 -2.4478 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -2.2674 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -1.0636 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -0.4533 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 -1.1463 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 -1.6614 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 0.9137 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3028 -0.1474 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 -1.2997 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 1.9546 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 1.4180 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 1.1515 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 2.5109 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 1.9023 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 -0.7978 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 0.5609 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 -2.9641 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 -3.1100 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -3.2444 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 -1.6413 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -1.8280 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 -0.2997 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 -1.3943 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 -0.7299 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9831 -0.5334 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 1.3845 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 2.7959 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 1.7160 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 3.3960 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 2.7955 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 0.9531 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.8903 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 -1.0738 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 21 1 0 0 0 0 5 39 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 M END > DB08292 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AQKZYZQONWDDLS-IWQZZHSRSA-N/SDF?record_type=3d > OC1=CC(O)=C2C(CC(=O)CCC\C=C/CCOC2=O)=C1Cl > InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1- > AQKZYZQONWDDLS-IWQZZHSRSA-N > C16H17ClO5 > 324.756 > 324.076451361 > 4 > 39 > -0.48650232917265573 > 31.2792668779353 > 1 > 2 > 0 > 1 > (5Z)-12-chloro-13,15-dihydroxy-1,3,4,7,8,9,10,11-octahydro-2-benzoxacyclotridecine-1,10-dione > 3.33 > 4.034366592333333 > -3.42 > 0 > 0 > 2 > -1 > 9.846437504593132 > 7.025893325657697 > -4.3044046231758415 > 83.83000000000001 > 84.12449999999998 > 0 > 1 > 1.22e-01 g/l > biotin > 0 $$$$