Mrv1652303262019402D 14 13 0 0 0 0 999 V2000 -6.1163 -0.1994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4017 -0.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9725 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 0.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1163 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 1.0364 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.5494 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6846 1.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8226 -0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8226 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 -1.8620 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.5372 -1.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 6 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 7 1 13 -1 M END > <DATABASE_ID> LMDB00091 > <DATABASE_NAME> LMDB > <SMILES> CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C > <INCHI_IDENTIFIER> InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 > <INCHI_KEY> RDHQFKQIGNGIED-MRVPVSSYSA-N > <FORMULA> C9H17NO4 > <MOLECULAR_WEIGHT> 203.238 > <EXACT_MASS> 203.115758031 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 31 > <JCHEM_AVERAGE_POLARIZABILITY> 20.822976329692786 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate > <ALOGPS_LOGP> -2.39 > <JCHEM_LOGP> -4.4463806378050785 > <ALOGPS_LOGS> -2.86 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.089406374301865 > <JCHEM_PKA_STRONGEST_BASIC> -7.0182421930796055 > <JCHEM_POLAR_SURFACE_AREA> 66.43 > <JCHEM_REFRACTIVITY> 72.6368 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.55e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> acetyl-L-carnitine > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00091 > <GENERIC_NAME> L-Acetylcarnitine $$$$