Mrv1572003291616042D          

 13 12  0  0  0  0            999 V2000
   -0.1547    0.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6154    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5653    0.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -0.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -1.5839    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  1  0  0  0
  1  5  1  1  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001513

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10-;/m0./s1

> <INCHI_KEY>
BALXUFOVQVENIU-GNAZCLTHSA-N

> <FORMULA>
C10H16ClNO

> <MOLECULAR_WEIGHT>
201.69

> <EXACT_MASS>
201.0920418

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.93300754583548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3178347283333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283

> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.68730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ephedrine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001513

> <NAME>
Ephedrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01364

> <DRUG_NAME>
Ephedrine

> <CAS_NUMBER>
50-98-6

> <UNII>
NLJ6390P1Z

$$$$