Mrv1572004221605532D          

 28 30  0  0  0  0            999 V2000
   -2.4087    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1072   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -0.9014    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -0.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    0.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    1.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    0.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223   -0.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  0  0  0  0
 22  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019552

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.ClC1=CC=C(OCC(=O)N2CCN(CC3=CC4=C(OCO4)C=C3)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClN2O4.ClH/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18;/h1-6,11H,7-10,12-14H2;1H

> <INCHI_KEY>
MVOWQBJZZKOQNU-UHFFFAOYSA-N

> <FORMULA>
C20H22Cl2N2O4

> <MOLECULAR_WEIGHT>
425.31

> <EXACT_MASS>
424.0956626

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.489067225458214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-(4-chlorophenoxy)ethan-1-one hydrochloride

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.732838216666667

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.563077076762756

> <JCHEM_PKA_STRONGEST_BASIC>
5.891237180614442

> <JCHEM_POLAR_SURFACE_AREA>
51.24000000000001

> <JCHEM_REFRACTIVITY>
101.45579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fipexide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fipexide hydrochloride

> <CAS>
34161-23-4

> <SYNONYMS>
1-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-(4-chlorophenoxy)ethan-1-one hydrochloride

$$$$