Mrv1652312081619472D          

 44 43  0  0  1  0            999 V2000
    1.8912    2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    1.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2522   -0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -2.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -2.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    1.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6773   -0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918   -1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   -1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -2.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773   -2.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    0.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -5.1926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -5.6051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -6.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -5.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -6.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.3676    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
  2  4  1  0  0  0  0
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 24 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  1  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 35 44  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001385

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.CC(C)(C)NC[C@H](O)C1=CC=C(O)C(CO)=C1.CC(C)(C)NC[C@H](O)C1=CC=C(O)C(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C13H21NO3.C4H6O6/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;5-1(3(7)8)2(6)4(9)10/h2*4-6,12,14-17H,7-8H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*12-;1-,2-/m001/s1

> <INCHI_KEY>
VNVNZKCCDVFGAP-FPDJQMMJSA-N

> <FORMULA>
C30H48N2O12

> <MOLECULAR_WEIGHT>
628.716

> <EXACT_MASS>
628.320724994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
26.8523884731119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; bis(4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol)

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.3444161509994905

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.17970015088174

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121162873207071

> <JCHEM_PKA_STRONGEST_BASIC>
9.403548944560061

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
67.87090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid; bis(ventolin)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001385

> <NAME>
Levosalbutamol tartrate

> <DRUG_DRUGBANK_ID>
DB13139

> <DRUG_NAME>
Levosalbutamol

> <CAS_NUMBER>
661464-94-4

> <UNII>
ADS4I3E22M

$$$$