264
  Mrv0541 02231214332D          

 19 19  0  0  1  0            999 V2000
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00264

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCC1=CC=C(OCC(O)CNC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3

> <INCHI_KEY>
InChIKey=IUBSYMUCCVWXPE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.89589107426743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H25NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}(propan-2-yl)amine

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.7586571139999996

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
267.3639

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863102

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708499

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
76.69760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metoprolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00264

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Metoprolol

> <SYNONYMS>
(RS)-Metoprolol; 1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

> <BRANDS>
Corvitol; Dutoprol; Lopressor; Minax; Selokeen; TOPROL; Toprol-XL; TOPROLXL

> <SALTS>
Metoprolol succinate; Metoprolol tartrate

$$$$