51045
  -OEChem-10051722523D

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M  END
> <DATABASE_ID>
DB12752

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(CC1=CNC2=CC=CC=C12)NCC(O)COC1=CC=CC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3

> <INCHI_KEY>
FBMYKMYQHCBIGU-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O2

> <MOLECULAR_WEIGHT>
363.461

> <EXACT_MASS>
363.194677057

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.981784332255366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-3-{[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino}propoxy)benzonitrile

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.4859803900000004

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.10327668344919

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08698853211094

> <JCHEM_PKA_STRONGEST_BASIC>
9.692072154283014

> <JCHEM_POLAR_SURFACE_AREA>
81.07000000000001

> <JCHEM_REFRACTIVITY>
106.44080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bucindolol

> <JCHEM_VEBER_RULE>
0

$$$$