159055 -OEChem-10051719413D 27 28 0 1 0 0 0 0 0999 V2000 -2.5236 0.3669 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 0.2884 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 0.5208 -0.5698 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6028 -1.2103 0.6019 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0159 -0.5640 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -1.7483 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 -1.1836 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 -0.0317 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 0.5153 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 1.1276 1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 1.9190 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 -1.7778 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -0.2453 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 -0.8477 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 -2.6478 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -2.0000 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -0.9376 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -2.1053 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 0.0122 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 0.1571 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 1.5824 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 0.7384 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 1.1504 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 2.1710 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 2.2768 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2923 1.9524 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 2.6250 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 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 > DB01744 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DSSYKIVIOFKYAU-XCBNKYQSSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](C)(C(=O)C1)C2(C)C > InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 > DSSYKIVIOFKYAU-XCBNKYQSSA-N > C10H16O > 152.2334 > 152.120115134 > 1 > 27 > 0.0 > 17.73508541789034 > 1 > 0 > 0 > 0 > (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one > 2.85 > 2.5529855899999996 > -2.24 > 0 > 0 > 2 > 0 > -7.4857085586657375 > 17.07 > 44.492000000000004 > 0 > 1 > 8.80e-01 g/l > biotin > 1 $$$$