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
> <DRUGBANK_ID>
DB01580

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxprenolol

> <SYNONYMS>
(+-)-oxprenolol; (+)-1-(o-(Allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol; (1)-1-(o-(Allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol; 1-(Isopropylamino)-2-hydroxy-3-(o-(allyloxy)phenoxy)propane; 1-(o-(Allyloxy)phenoxy)-3-(isopropylamino)-2-propanol; 1-[2-(Allyloxy)phenoxy]-3-(isopropylamino)-2-propanol; DL-oxprenolol; Osprenololo [dcit]; Oxprenololum [inn-latin]

> <BRANDS>
Coretal; Laracor; Slow-pren; Trasacor; Trasicor

> <CHEMICAL_FORMULA>
C15H23NO3

> <MOLECULAR_WEIGHT>
265.348

> <EXACT_MASS>
265.167793607

> <IUPAC_NAME>
{2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}(propan-2-yl)amine

> <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>
InChIKey=CEMAWMOMDPGJMB-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
2

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.17

> <ALOGPS_LOGS>
-2.6

> <JCHEM_POLARIZABILITY>
30.31

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
76

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <ALOGPS_SOLUBILITY>
6.80e-01 g/l

$$$$