2585
  -OEChem-12131800153D

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M  END
> <DATABASE_ID>
DB01136

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OGHNVEJMJSYVRP-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$