Mrv1652312081619462D          

 23 21  0  0  1  0            999 V2000
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5359    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0899   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3754    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  6  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  1  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001247

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t8-;1-,2-;/m01./s1

> <INCHI_KEY>
LNBCGLZYLJMGKP-LUDZCAPTSA-N

> <FORMULA>
C12H19NO10

> <MOLECULAR_WEIGHT>
337.281

> <EXACT_MASS>
337.100895816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
17.083985464287426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol hydrate

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-0.6835133951859954

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652756385089422

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500884650011601

> <JCHEM_PKA_STRONGEST_BASIC>
8.84847263942599

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
44.45569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid norepinephrine hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001247

> <NAME>
Norepinephrine bitartrate

> <DRUG_DRUGBANK_ID>
DB00368

> <DRUG_NAME>
Norepinephrine

> <CAS_NUMBER>
108341-18-0

> <UNII>
IFY5PE3ZRW

$$$$