1214
  Mrv0541 02231215192D          

 22 22  0  0  1  0            999 V2000
    3.0791   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01214

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3

> <INCHI_KEY>
BQIPXWYNLPYNHW-UHFFFAOYSA-N

> <FORMULA>
C17H27NO4

> <MOLECULAR_WEIGHT>
309.4006

> <EXACT_MASS>
309.194008357

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476432725362

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84650508167989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-2,3,6-trimethylphenyl acetate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.741744315000001

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087952066865654

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166510571989

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
86.6315

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01214

> <SECONDARY_ACCESSION_NUMBERS>
APRD00668

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metipranolol

> <SYNONYMS>
(±)-metipranolol; Acetic acid 4-(2-hydroxy-3-isopropylamino-propoxy)-2,3,6-trimethyl-phenyl ester; Metipranolol; Metipranololum

> <PRODUCTS>
Metipranolol; OptiPranolol

> <INTERNATIONAL_BRANDS>
Betanol; Disorat; Trimepranol

> <SALTS>
Metipranolol hydrochloride

$$$$