82229 -OEChem-11232009503D 27 28 0 1 0 0 0 0 0999 V2000 0.1748 -2.0150 -0.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -0.2137 0.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4223 1.2179 0.6153 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2519 -0.0034 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 0.5551 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 0.9075 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 1.9343 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 -0.9137 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 -1.1288 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 0.2973 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 -0.6376 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 1.9052 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 -0.0892 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 1.2790 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 1.3605 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 0.5559 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 2.2407 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 2.8390 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -1.9074 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 -0.5737 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 -1.6317 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 0.5068 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 1.1517 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 -0.5631 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 0.0753 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -0.9859 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -1.5150 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > DB15918 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LHXDLQBQYFFVNW-OIBJUYFYSA-N/SDF?record_type=3d > CC1(C)[C@H]2CC[C@](C)(C2)C1=O > InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 > LHXDLQBQYFFVNW-OIBJUYFYSA-N > C10H16O > 152.237 > 152.120115135 > 1 > 27 > 0.0 > 17.855413302628598 > 1 > 0 > 0 > 0 > (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one > 2.54 > 3.0649199539999996 > -2.24 > 0 > 0 > 2 > 0 > -7.5937409427587745 > 17.07 > 44.5438 > 0 > 1 > 8.83e-01 g/l > (1R,3S,4S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one > 1 $$$$