Mrv1652304032018352D 22 21 0 0 0 0 999 V2000 5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7599 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4743 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1888 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9033 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3322 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0467 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7612 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4756 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1901 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9046 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6190 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3335 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6190 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0467 4.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7612 2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 2 0 0 0 0 20 18 1 0 0 0 0 21 13 1 0 0 0 0 22 14 1 0 0 0 0 M END > <DATABASE_ID> LMDB00915 > <DATABASE_NAME> LMDB > <SMILES> [H]\C(CCCCCCCCCCCC)=C(\[H])CCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14H,2-12,15-17H2,1H3,(H,19,20)/b14-13+ > <INCHI_KEY> AQWHMKSIVLSRNY-BUHFOSPRSA-N > <FORMULA> C18H34O2 > <MOLECULAR_WEIGHT> 282.468 > <EXACT_MASS> 282.255880335 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 54 > <JCHEM_AVERAGE_POLARIZABILITY> 37.677979675777465 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5E)-octadec-5-enoic acid > <ALOGPS_LOGP> 7.75 > <JCHEM_LOGP> 6.783798451000001 > <ALOGPS_LOGS> -6.40 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.885676019177561 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 87.40219999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.11e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-octadecylenic acid > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00915 > <GENERIC_NAME> trans-5-Octadecenoic acid $$$$