1244
  Mrv0541 02231215212D          

 27 29  0  0  1  0            999 V2000
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01244

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3

> <INCHI_KEY>
UIEATEWHFDRYRU-UHFFFAOYSA-N

> <FORMULA>
C24H34N2O

> <MOLECULAR_WEIGHT>
366.5396

> <EXACT_MASS>
366.26711372

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9930749001682394

> <JCHEM_AVERAGE_POLARIZABILITY>
43.49590825805476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.487299518666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.156553004146941

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
115.11720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01244

> <SECONDARY_ACCESSION_NUMBERS>
APRD00727

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Bepridil

> <SYNONYMS>
Bepadin; Bepridil

> <INTERNATIONAL_BRANDS>
Angopril; Cordium; Vascor

> <SALTS>
Bepridil hydrochloride

$$$$