122553
  -OEChem-10061700213D

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M  END
> <DATABASE_ID>
DB13395

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(CN1CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3

> <INCHI_KEY>
QSRHLIUOSXVKTG-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O2

> <MOLECULAR_WEIGHT>
354.494

> <EXACT_MASS>
354.230728214

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.938528159466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.9286516379999994

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.443494050149575

> <JCHEM_PKA_STRONGEST_BASIC>
7.891905658746726

> <JCHEM_POLAR_SURFACE_AREA>
35.94

> <JCHEM_REFRACTIVITY>
106.80500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eprozinol

> <JCHEM_VEBER_RULE>
1

$$$$