64685 -OEChem-09031812313D 29 30 0 1 0 0 0 0 0999 V2000 -2.5806 -0.3364 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 -0.6919 0.3214 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1070 -0.0345 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 1.3596 -0.3061 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2656 -0.3099 -0.7211 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4204 0.1536 1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 1.1229 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 1.5703 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -2.1805 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -0.5519 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 -0.1013 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 2.1787 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 -0.9705 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -0.1795 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 0.1188 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 1.8618 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 1.1760 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 2.2753 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 1.9535 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -2.4169 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -2.5364 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -2.7545 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 0.0764 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 -1.5754 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -0.5679 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 0.5421 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 0.2121 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 -1.1239 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -1.2482 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > DB11288 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTGKSKDOIYIVQL-UHFFFAOYSA-N/SDF?record_type=3d > CC1(C)C2CCC1(C)C(O)C2 > InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3 > DTGKSKDOIYIVQL-UHFFFAOYSA-N > C10H18O > 154.2493 > 154.135765198 > 1 > 29 > 18.4754906017452 > 1 > 1 > 0 > 0 > 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol > 2.83 > 1.9894578843333337 > -2.28 > 0 > 2 > 0 > 19.60482336496175 > -0.7846502601657298 > 20.23 > 45.314299999999996 > 0 > 1 > 8.05e-01 g/l > baros > 1 $$$$