Mrv1652303062019112D 24 23 0 0 0 0 999 V2000 2496.0753 2499.7344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2496.7892 2499.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2497.5033 2499.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.2172 2499.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.9313 2499.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.6453 2499.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.3595 2499.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.0735 2499.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.7876 2499.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.5037 2499.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.2178 2499.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.9317 2499.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2504.6459 2499.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2505.3600 2499.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.5033 2500.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2496.0753 2500.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.3611 2500.9701 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2494.6430 2500.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.3611 2501.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.5079 2501.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.3690 2499.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.3690 2498.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.0833 2498.0730 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2494.6551 2498.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 6 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 2 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 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 17 1 23 -1 M END > <DATABASE_ID> LMDB01101 > <DATABASE_NAME> LMDB > <SMILES> CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C > <INCHI_IDENTIFIER> InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 > <INCHI_KEY> FUJLYHJROOYKRA-QGZVFWFLSA-N > <FORMULA> C19H37NO4 > <MOLECULAR_WEIGHT> 343.5014 > <EXACT_MASS> 343.272258677 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 61 > <JCHEM_AVERAGE_POLARIZABILITY> 41.848080190302625 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3R)-3-(dodecanoyloxy)-4-(trimethylazaniumyl)butanoate > <ALOGPS_LOGP> 0.03 > <JCHEM_LOGP> 0.25527319419491984 > <ALOGPS_LOGS> -7.01 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.216763902737658 > <JCHEM_PKA_STRONGEST_BASIC> -7.057186892022333 > <JCHEM_POLAR_SURFACE_AREA> 66.43 > <JCHEM_REFRACTIVITY> 118.67269999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.85e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> lauroyl-L(-)-carnitin > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB01101 > <GENERIC_NAME> Dodecanoylcarnitine $$$$