Mrv1572004191621452D          

 25 24  0  0  0  0            999 V2000
   -3.7418    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0273    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.0793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5983   -0.4918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0273   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    0.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -1.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.9043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    0.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  1  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 13 17  1  6  0  0  0
 14 18  1  6  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
  9 23  1  1  0  0  0
 13 24  1  6  0  0  0
 14 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001320

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1

> <INCHI_KEY>
NHKOTKKHHYKARN-NDAAPVSOSA-N

> <FORMULA>
C13H19NO8

> <MOLECULAR_WEIGHT>
317.294

> <EXACT_MASS>
317.111066576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
17.925510531379164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-0.07016072310749853

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.239851398869074

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.067801130196546

> <JCHEM_PKA_STRONGEST_BASIC>
9.687080513614072

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
47.249399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001320

> <NAME>
Phenylephrine bitartrate

> <DRUG_DRUGBANK_ID>
DB00388

> <DRUG_NAME>
Phenylephrine

> <CAS_NUMBER>
17162-39-9

> <UNII>
27O3Q5ML57

$$$$