Mrv1909 12032014472D          

 34 33  0  0  0  0            999 V2000
    2.3399   -0.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -0.7639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0402   -0.4364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6082   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -1.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    0.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -1.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    1.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725   -0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    3.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    3.5511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    3.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    3.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 16  2  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
  4  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 28  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003093

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C9H13NO2.C4H6O6/c2*1-10-6-9(12)7-2-4-8(11)5-3-7;5-1(3(7)8)2(6)4(9)10/h2*2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1

> <INCHI_KEY>
KZZBAIXGUQOHKI-CEAXSRTFSA-N

> <FORMULA>
C22H32N2O10

> <MOLECULAR_WEIGHT>
484.502

> <EXACT_MASS>
484.205695238

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001666614651539

> <JCHEM_AVERAGE_POLARIZABILITY>
17.994442864763545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; bis(4-[1-hydroxy-2-(methylamino)ethyl]phenol)

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.07095160063361262

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.27078147739965

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.755471273972516

> <JCHEM_PKA_STRONGEST_BASIC>
9.14815345799689

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
47.24940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxedrine tartrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003093

> <NAME>
Synephrine tartrate

> <DRUG_DRUGBANK_ID>
DB09203

> <DRUG_NAME>
Synephrine

> <CAS_NUMBER>
16589-24-5

> <UNII>
9I99I5995J

$$$$