Mrv0541 02231217492D 16 15 0 0 1 0 999 V2000 4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 2.8579 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 2.8579 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 8.2204 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9513 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3802 3.2704 0.0000 O 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 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 1 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 2 1 M END > <DATABASE_ID> M2MDB000032 > <DATABASE_NAME> M2MDB > <SMILES> C[N+](C)(C)CCO[P@](O)(=O)OC[C@H](O)CO > <INCHI_IDENTIFIER> InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1 > <INCHI_KEY> SUHOQUVVVLNYQR-MRVPVSSYSA-O > <FORMULA> C8H21NO6P > <MOLECULAR_WEIGHT> 258.2292 > <EXACT_MASS> 258.110648921 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_AVERAGE_POLARIZABILITY> 25.11246689922053 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R)-2,3-dihydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid > <ALOGPS_LOGP> -2.46 > <JCHEM_LOGP> -5.728311425471745 > <ALOGPS_LOGS> -1.86 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.641245557329462 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8553451472945346 > <JCHEM_PKA_STRONGEST_BASIC> -2.9689647678822215 > <JCHEM_POLAR_SURFACE_AREA> 96.22000000000001 > <JCHEM_REFRACTIVITY> 69.804 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.04e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> glycerylphosphorylcholine > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB00086 > <GENERIC_NAME> Glycerophosphocholine $$$$