Mrv1652306231722392D          

 31 34  0  0  0  0            999 V2000
   -1.8310    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361   -1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -2.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -2.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -2.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -3.5754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -3.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923   -4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -4.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -4.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -4.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13276

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Idanpramine

$$$$