Mrv1572004221605232D          

 29 29  0  0  0  0            999 V2000
    4.3761    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421   -1.9068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    1.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    0.5970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    0.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    1.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19  5  1  0  0  0  0
 19 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  2  0  0  0  0
 24 12  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001283

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.OC(=N)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30FN3O2.2ClH/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;;/h6-9H,1-5,10-16H2,(H2,23,27);2*1H

> <INCHI_KEY>
BMXXSXQVMCXGJM-UHFFFAOYSA-N

> <FORMULA>
C21H32Cl2FN3O2

> <MOLECULAR_WEIGHT>
448.4

> <EXACT_MASS>
447.1855608

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.11649224394313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboximidic acid dihydrochloride

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
0.03397740597278212

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.39672855828304

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.7081170488240724

> <JCHEM_PKA_STRONGEST_BASIC>
13.00716386601601

> <JCHEM_POLAR_SURFACE_AREA>
67.63000000000001

> <JCHEM_REFRACTIVITY>
116.03689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboximidic acid dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001283

> <NAME>
Pipamperone hydrochloride

> <DRUG_DRUGBANK_ID>
DB09286

> <DRUG_NAME>
Pipamperone

> <CAS_NUMBER>
2448-68-2

> <UNII>
IT085U64JB

$$$$