Mrv1718012131800152D          

 30 33  0  0  0  0            999 V2000
   -2.0023    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -1.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068   -0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  9  3  1  0  0  0  0
  2  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01136

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3

> <INCHI_KEY>
OGHNVEJMJSYVRP-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O4

> <MOLECULAR_WEIGHT>
406.4742

> <EXACT_MASS>
406.18925733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.03274967939154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.424854408

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.002539856351024

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03043132112937

> <JCHEM_PKA_STRONGEST_BASIC>
8.741556967442913

> <JCHEM_POLAR_SURFACE_AREA>
75.74

> <JCHEM_REFRACTIVITY>
115.63770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carvedilol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01136

> <SECONDARY_ACCESSION_NUMBERS>
APRD00091

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Carvedilol

> <SYNONYMS>
(+-)-1-(Carbazol-4-yloxy)-3-((2-(o-methoxyphenoxy)ethyl)amino)-2-propanol; Carvedilol; Carvédilol; Carvedilolum

> <PRODUCTS>
Apo-carvedilol; Auro-carvedilol; Ava-carvedilol; Carvedilol; Carvedilol Phosphate; Coreg; Coreg (carvedilol) Tablets, 12.5mg; Coreg (carvedilol) Tablets, 25mg; Coreg (carvedilol) Tablets, 3.125 mg; Coreg (carvedilol) Tablets, 6.25mg; Coreg 12.5mg; Coreg 25mg; Coreg 3.125mg; Coreg 6.25mg; Coreg CR; Coregcr CR; Dilatrend - Tab 25mg; Dilatrend - Tab 50mg; Dom-carvedilol; Hypertenevide-12.5; Jamp-carvedilol; Mylan-carvedilol; Novo-carvedilol Tablets; Ntp-carvedilol; Nu-carvedilol; PMS-carvedilol; Ran-carvedilol; Teva-carvedilol; Zym-carvedilol

> <INTERNATIONAL_BRANDS>
COREGCR

> <SALTS>
Carvedilol phosphate

$$$$