1580
  Mrv0541 02231215342D          

 19 19  0  0  1  0            999 V2000
    5.2224   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    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
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    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  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01580

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCC(O)COC1=CC=CC=C1OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3

> <INCHI_KEY>
CEMAWMOMDPGJMB-UHFFFAOYSA-N

> <FORMULA>
C15H23NO3

> <MOLECULAR_WEIGHT>
265.348

> <EXACT_MASS>
265.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476392544283

> <JCHEM_AVERAGE_POLARIZABILITY>
30.31071170024805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(prop-2-en-1-yloxy)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.1677977303333336

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087789908095791

> <JCHEM_PKA_STRONGEST_BASIC>
9.66616570398442

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
76.00140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01580

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxprenolol

> <SYNONYMS>
Oxprenolol; Oxprenololum

> <PRODUCTS>
Slow Trasicor Tab 160mg; Slow Trasicor Tab 80mg; Trasicor Tab 20mg; Trasicor Tab 40mg; Trasicor Tab 80mg

> <INTERNATIONAL_BRANDS>
Trasacor; Trasicor

> <SALTS>
Oxprenolol hydrochloride

$$$$