Mrv1652312081619482D          

 17 16  0  0  1  0            999 V2000
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    2.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    0.9202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1986    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -2.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    1.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  8 17  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001650

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3.C2H4O2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;1-2(3)4/h2-4,9-13H,5H2,1H3;1H3,(H,3,4)/t9-;/m0./s1

> <INCHI_KEY>
CEBXQLPKMNOIHN-FVGYRXGTSA-N

> <FORMULA>
C11H17NO5

> <MOLECULAR_WEIGHT>
243.259

> <EXACT_MASS>
243.110672651

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
18.82576853397491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol; acetic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.42952928501713206

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652804138341846

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694259402931468

> <JCHEM_PKA_STRONGEST_BASIC>
8.912171883219303

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
49.2303

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid; epinephrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001650

> <NAME>
Epinephrine acetate

> <DRUG_DRUGBANK_ID>
DB00668

> <DRUG_NAME>
Epinephrine

> <CAS_NUMBER>
97289-42-4

> <UNII>
M1NJX34RVJ

$$$$