58521
  -OEChem-10061700183D

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    8.3714   -1.1901   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13276

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)C1(NC(=O)N(CCN2CCCCC2)C1=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29)

> <INCHI_KEY>
HVYGXNYMNHSBGD-UHFFFAOYSA-N

> <FORMULA>
C24H29N3O4

> <MOLECULAR_WEIGHT>
423.513

> <EXACT_MASS>
423.215806426

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.50528044579498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-bis(4-methoxyphenyl)-3-[2-(piperidin-1-yl)ethyl]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.9252645689999994

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.610463873599986

> <JCHEM_PKA_STRONGEST_BASIC>
8.30653938561875

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
118.16649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
idanpramine

> <JCHEM_VEBER_RULE>
0

$$$$