Mrv1909 11291916422D          

 13 12  0  0  1  0            999 V2000
    3.2775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -0.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5582    0.0037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2725   -0.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -1.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000149

> <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-KXNXZCPBSA-N

> <FORMULA>
C10H16ClNO

> <MOLECULAR_WEIGHT>
201.693

> <EXACT_MASS>
201.092041846

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.75662678365592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,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>
49.68729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000149

> <NAME>
Pseudoephedrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00852

> <DRUG_NAME>
Pseudoephedrine

> <CAS_NUMBER>
345-78-8

> <UNII>
6V9V2RYJ8N

$$$$