Mrv1572004101620472D          

 28 28  0  0  0  0            999 V2000
   -1.5983    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0273   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3128    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    0.3609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5983   -0.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0273   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    0.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -0.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    0.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  1  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  6  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  1  6  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 10 25  1  6  0  0  0
 12 26  1  1  0  0  0
 15 27  1  6  0  0  0
 16 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001250

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H][C@@]1(C)N(C)CCO[C@@]1([H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO.C4H6O6/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-1(3(7)8)2(6)4(9)10/h3-7,10,12H,8-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-,12+;1-,2-/m01/s1

> <INCHI_KEY>
VEPOHXYIFQMVHW-PVJVQHJQSA-N

> <FORMULA>
C16H23NO7

> <MOLECULAR_WEIGHT>
341.36

> <EXACT_MASS>
341.147452085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
22.195518743968044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; (2S,3S)-3,4-dimethyl-2-phenylmorpholine

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.1724842260000004

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.276824781278643

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
57.76420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid; phendimetrazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001250

> <NAME>
Phendimetrazine tartrate

> <DRUG_DRUGBANK_ID>
DB01579

> <DRUG_NAME>
Phendimetrazine

> <CAS_NUMBER>
50-58-8

> <UNII>
6985IP0T80

$$$$