Mrv0541 06101415562D          

 30 30  0  0  0  0            999 V2000
   -1.2248    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    4.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    4.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -0.6482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.0107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 24  2  0  0  0  0
 28  3  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001085

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CCOC(CN1CCN(CC(C)C(=O)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2O2.2ClH/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22;;/h4-13,20,23H,3,14-19H2,1-2H3;2*1H

> <INCHI_KEY>
BPMQVOKMMQFZGV-UHFFFAOYSA-N

> <FORMULA>
C24H34Cl2N2O2

> <MOLECULAR_WEIGHT>
453.445

> <EXACT_MASS>
452.199733756

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8131478353054274

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38030944645915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one dihydrochloride

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.1435830503333335

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.461442315071565

> <JCHEM_PKA_STRONGEST_BASIC>
7.638650594567558

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
115.28869999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001085

> <NAME>
Eprazinone Hydrochloride

> <DRUG_DRUGBANK_ID>
DB08990

> <DRUG_NAME>
Eprazinone

> <CAS_NUMBER>
10402-53-6

> <UNII>
394X1L8I9Y

$$$$