Mrv1652306222023412D 24 24 0 0 1 0 999 V2000 -1.3184 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5230 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2388 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -6.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -1.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 0.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 6 0 0 0 17 13 1 6 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 18 2 0 0 0 0 21 18 1 0 0 0 0 22 16 1 0 0 0 0 22 17 1 0 0 0 0 16 23 1 1 0 0 0 17 24 1 1 0 0 0 M END > <DATABASE_ID> CDB005066 > <DATABASE_NAME> CDB > <SMILES> [H][C@@]1(CCCCCCCCO)O[C@]1([H])CCCCCCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17+/m0/s1 > <INCHI_KEY> ITTPZDMHCNGAGQ-DLBZAZTESA-N > <FORMULA> C18H34O4 > <MOLECULAR_WEIGHT> 314.466 > <EXACT_MASS> 314.245709575 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 39.17628482464673 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 8-[(2R,3S)-3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid > <ALOGPS_LOGP> 5.33 > <JCHEM_LOGP> 4.409122929333333 > <ALOGPS_LOGS> -4.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 16.84394282199214 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.615325459304675 > <JCHEM_PKA_STRONGEST_BASIC> -1.9895917433237216 > <JCHEM_POLAR_SURFACE_AREA> 70.06 > <JCHEM_REFRACTIVITY> 87.73519999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.78e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 8-[(2R,3S)-3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB005066 > <GENERIC_NAME> 9,10-Epoxyoctadecanoic acid $$$$