Mrv1572004191621482D          

 14 12  0  0  0  0            999 V2000
    0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    0.5404    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.5646    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
  1  5  2  0  0  0  0
  5  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5 11  1  0  0  0  0
 11  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  1  0  0  0
M  CHG  2  13  -1  14   1
M  END
> <DATABASE_ID>
DBSALT000858

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1

> <INCHI_KEY>
OCYSGIYOVXAGKQ-FVGYRXGTSA-N

> <FORMULA>
C9H14ClNO2

> <MOLECULAR_WEIGHT>
203.67

> <EXACT_MASS>
203.0713064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.970465601973594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hydrogen 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol chloride

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.07016072310749853

> <ALOGPS_LOGS>
-0.88

> <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>
47.2494

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen phenylephrine chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000858

> <NAME>
Phenylephrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00388

> <DRUG_NAME>
Phenylephrine

> <CAS_NUMBER>
61-76-7

> <UNII>
04JA59TNSJ

$$$$