Mrv1652312081619472D          

 29 29  0  0  0  0            999 V2000
   -4.5133   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -0.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    0.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.6337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6183    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001436

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N2O.ClH.H2O/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;1H;1H2

> <INCHI_KEY>
UEECHQPWQHYEDE-UHFFFAOYSA-N

> <FORMULA>
C24H37ClN2O2

> <MOLECULAR_WEIGHT>
421.02

> <EXACT_MASS>
420.2543561

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79123479856782

> <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 hydrate hydrochloride

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.487299518666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.156553004146938

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
115.11720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bepridil hydrate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001436

> <NAME>
Bepridil hydrochloride

> <DRUG_DRUGBANK_ID>
DB01244

> <DRUG_NAME>
Bepridil

> <CAS_NUMBER>
74764-40-2

> <UNII>
4W2P15D93M

$$$$