Mrv1572004221605222D          

 28 29  0  0  0  0            999 V2000
   -3.9957    1.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    3.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -3.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -3.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -3.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -3.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    1.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    1.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -2.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -0.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  7  2  0  0  0  0
 20  8  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26  1  1  0  0  0  0
 26 22  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019010

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC(=O)C1=CC=CC=C1C(=O)C1=CC=C(OCCN2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO4.ClH/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H

> <INCHI_KEY>
ZRFIFDFEDPJBII-UHFFFAOYSA-N

> <FORMULA>
C22H26ClNO4

> <MOLECULAR_WEIGHT>
403.9

> <EXACT_MASS>
403.155036

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29784279333904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}benzoate hydrochloride

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.147415205666667

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.014421583682616

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
105.28309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pitofenone hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pitofenone hydrochloride

> <CAS>
1248-42-6

$$$$