Mrv1909 09282118092D          

 12 11  0  0  0  0            999 V2000
   -2.0068   -0.8580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.4217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12 11  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000996

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(N)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H

> <INCHI_KEY>
DYWNLSQWJMTVGJ-UHFFFAOYSA-N

> <FORMULA>
C9H14ClNO

> <MOLECULAR_WEIGHT>
187.67

> <EXACT_MASS>
187.0763918

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957535508704913

> <JCHEM_AVERAGE_POLARIZABILITY>
16.995461466137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-1-phenylpropan-1-ol hydrochloride

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.8852543346666666

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.896164133633944

> <JCHEM_PKA_STRONGEST_BASIC>
9.370138989147625

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
44.9127

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000996

> <NAME>
Phenylpropanolamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00397

> <DRUG_NAME>
Phenylpropanolamine

> <CAS_NUMBER>
154-41-6

> <UNII>
8D5I63UE1Q

$$$$