Mrv1909 12072014092D          

 15 14  0  0  0  0            999 V2000
    0.8245    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2369    1.0157    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    1.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    1.0157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4123   -1.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  3  6  1  1  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
M  CHG  2   4   1   8  -1
M  END
> <DATABASE_ID>
DB15980

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1

> <INCHI_KEY>
UFAHZIUFPNSHSL-MRVPVSSYSA-N

> <FORMULA>
C10H19NO4

> <MOLECULAR_WEIGHT>
217.265

> <EXACT_MASS>
217.131408096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015292389456686983

> <JCHEM_AVERAGE_POLARIZABILITY>
22.63068528003837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.7458447908050787

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.185139998188834

> <JCHEM_PKA_STRONGEST_BASIC>
-7.054133284063387

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
77.2637

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-[(ammoniomethanimidoyl)amino]pentanoic acid p-isobutylhydratropate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15980

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Levocarnitine propionate

> <SYNONYMS>
L-Carnitine propionate; Propionyl-L-carnitine

> <SALTS>
Levocarnitine propionate hydrochloride

$$$$