Mrv1909 11262014422D          

 28 29  0  0  0  0            999 V2000
    0.9125   -0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    0.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    1.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -1.4314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269   -0.3049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2  4  2  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  1  2  1  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  4  5  1  0  0  0  0
 22 23  2  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9 12  2  0  0  0  0
 25 26  1  0  0  0  0
 13 14  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  1 25  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003082

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
0.9769354863346061

> <JCHEM_AVERAGE_POLARIZABILITY>
40.984091082492924

> <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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.626921583682572

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
105.2831

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
catalin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003082

> <NAME>
Pitofenone hydrochloride

> <DRUG_DRUGBANK_ID>
DB15947

> <DRUG_NAME>
Pitofenone

> <CAS_NUMBER>
1248-42-6

> <UNII>
HE1ZA4ZBEX

$$$$