Mrv1909 11232014052D          

 19 17  0  0  0  0            999 V2000
    0.9334   -0.3250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6479    0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -1.1501    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5060    0.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    0.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060    0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    0.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.5060   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    0.3250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3624    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -0.0873    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  2  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
M  CHG  3   1  -1   6  -1  10   1
M  END
> <DATABASE_ID>
DBSALT003063

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO3.C4H6O4/c1-8(2,3)5-6(9)4-7(10)11;5-3(6)1-2-4(7)8/h6,9H,4-5H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/p-1/t6-;/m1./s1

> <INCHI_KEY>
JWVWBJQLEMESMA-FYZOBXCZSA-M

> <FORMULA>
C11H20NO7

> <MOLECULAR_WEIGHT>
278.282

> <EXACT_MASS>
278.124525568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0002057267570752

> <JCHEM_AVERAGE_POLARIZABILITY>
17.148707682698436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium butanedioate

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-4.887506048138412

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.524970024955307

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196175564563187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5695232571229396

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
52.6482

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-carnitine succinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003063

> <NAME>
Levocarnitine fumarate

> <DRUG_DRUGBANK_ID>
DB00583

> <DRUG_NAME>
Levocarnitine

> <CAS_NUMBER>
220349-64-4

> <UNII>
8Q37GK439O

$$$$