Mrv1909 11202021142D          

 22 19  0  0  0  0            999 V2000
    2.6123   -1.1316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3141   -0.7261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9105   -0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    0.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -1.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    0.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -1.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -1.1316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7176   -0.7261    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1229   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -0.6716    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4132   -1.1342    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1229    0.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -0.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2881   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    0.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    1.9426    0.0000 H   0  3  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  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  2  7  1  1  0  0  0
  1  8  1  1  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 17  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  6  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
M  CHG  5   9  -1  10  -1  13   1  14  -1  22   1
M  END
> <DATABASE_ID>
DBSALT003062

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO3.C4H6O6/c1-8(2,3)5-6(9)4-7(10)11;5-1(3(7)8)2(6)4(9)10/h6,9H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/p-1/t6-;1-,2-/m11/s1

> <INCHI_KEY>
RZALONVQKUWRRY-XOJLQXRJSA-M

> <FORMULA>
C11H20NO9

> <MOLECULAR_WEIGHT>
310.28

> <EXACT_MASS>
310.114354808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0002057267570752

> <JCHEM_AVERAGE_POLARIZABILITY>
16.936567018661243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen (2R,3R)-2,3-dihydroxybutanedioate (3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-4.887506048138412

> <ALOGPS_LOGS>
-1.36

> <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>
-3.5695232571229387

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
63.4853

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen L-carnitine (+)-tartrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003062

> <NAME>
Levocarnitine tartrate

> <DRUG_DRUGBANK_ID>
DB00583

> <DRUG_NAME>
Levocarnitine

> <CAS_NUMBER>
36687-82-8

> <UNII>
4D8F2Q45LQ

$$$$