1136
  Mrv0541 02231215162D          

 30 33  0  0  1  0            999 V2000
    4.4487    1.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    0.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364   -2.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -3.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    4.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    4.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    4.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -3.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -4.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -5.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444   -5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  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>
InChIKey=OGHNVEJMJSYVRP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.03274967939157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
406.18925733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.424854408

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
406.4742

> <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

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Carvedilol

> <SYNONYMS>
Carvedilolum

> <BRANDS>
COREGCR

$$$$