Mrv1652303302019502D 49 48 0 0 1 0 999 V2000 12.4855 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0644 -3.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0644 -4.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3499 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6289 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3499 -5.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3434 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6354 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0579 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6354 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7724 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9210 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4868 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2065 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2013 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4920 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9158 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6302 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3447 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0592 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7775 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7737 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0631 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4881 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3486 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2026 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6341 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9171 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9197 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6315 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2052 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3460 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4907 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0605 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7762 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7749 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9184 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6328 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9184 -7.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0618 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4894 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2039 -8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0618 -5.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4894 -7.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3473 -7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2039 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6328 -7.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 15 1 0 0 0 0 16 18 1 4 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 18 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 41 39 1 0 0 0 0 41 40 1 0 0 0 0 42 37 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 42 2 0 0 0 0 46 43 2 0 0 0 0 47 40 1 0 0 0 0 47 42 1 0 0 0 0 41 48 1 1 0 0 0 48 43 1 0 0 0 0 41 49 1 1 0 0 0 M END > <DATABASE_ID> CDB000896 > <DATABASE_NAME> CDB > <SMILES> [H][C@](CO)(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C43H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,41,44H,3-13,15,17-40H2,1-2H3/t41-/m0/s1 > <INCHI_KEY> VPCSXODTTHAJTB-RWYGWLOXSA-N > <FORMULA> C43H82O5 > <MOLECULAR_WEIGHT> 679.1082 > <EXACT_MASS> 678.616225734 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 130 > <JCHEM_AVERAGE_POLARIZABILITY> 90.65721916172512 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-1-hydroxy-3-(octadec-11-enoyloxy)propan-2-yl docosanoate > <ALOGPS_LOGP> 10.66 > <JCHEM_LOGP> 15.19772144533333 > <ALOGPS_LOGS> -7.66 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.577784010572557 > <JCHEM_PKA_STRONGEST_BASIC> -2.983477273775563 > <JCHEM_POLAR_SURFACE_AREA> 72.83 > <JCHEM_REFRACTIVITY> 205.62350000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 41 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.48e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-1-hydroxy-3-(octadec-11-enoyloxy)propan-2-yl docosanoate > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB000896 > <GENERIC_NAME> DG(18:1(11Z)/22:0/0:0) $$$$