Mrv1652303302020072D 52 51 0 0 1 0 999 V2000 15.3730 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8020 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5164 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2309 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9454 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6599 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3743 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0888 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8033 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5177 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2322 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9467 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6612 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3756 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0901 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0901 8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8046 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5190 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2335 9.7006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2335 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5190 10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5190 11.7631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6940 11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5190 12.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8046 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8046 13.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0901 14.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3756 13.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0901 15.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9480 9.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6624 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6624 10.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3769 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0914 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8059 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5203 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2348 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9493 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6637 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3782 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0927 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8072 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8072 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5216 10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5216 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2361 12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2361 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9506 13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9506 14.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9480 10.1131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 20 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 4 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 20 52 1 1 0 0 0 M END > <DATABASE_ID> CDB001159 > <DATABASE_NAME> CDB > <SMILES> [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCC=CCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C41H80NO8P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3)4)37-47-40(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h19-20,39H,5-18,21-38H2,1-4H3,(H,45,46)/t39-/m1/s1 > <INCHI_KEY> ZSVMWQMKUKDZTH-LDLOPFEMSA-N > <FORMULA> C41H80NO8P > <MOLECULAR_WEIGHT> 746.0496 > <EXACT_MASS> 745.562155053 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 131 > <JCHEM_AVERAGE_POLARIZABILITY> 93.347701699955 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [2-(dimethylamino)ethoxy][(2R)-3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]phosphinic acid > <ALOGPS_LOGP> 8.82 > <JCHEM_LOGP> 11.325217569515498 > <ALOGPS_LOGS> -7.17 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8560611745950912 > <JCHEM_PKA_STRONGEST_BASIC> 9.086822072541375 > <JCHEM_POLAR_SURFACE_AREA> 111.60000000000002 > <JCHEM_REFRACTIVITY> 211.3918 > <JCHEM_ROTATABLE_BOND_COUNT> 41 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.04e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(dimethylamino)ethoxy((2R)-3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB001159 > <GENERIC_NAME> PE-NMe2(16:0/18:1(9Z)) $$$$