Mrv1652312081619462D          

 23 23  0  0  0  0            999 V2000
   -2.2413    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739    2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    1.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    1.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    2.5345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -0.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -2.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -3.6758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3258    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001263

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CC1=CC(CCN2CCN(CC2)C2=CC=CC(Cl)=C2)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN4.2ClH/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16;;/h2-4,11-12H,5-10H2,1H3,(H,18,19);2*1H

> <INCHI_KEY>
FOZDCFRVHJVSIY-UHFFFAOYSA-N

> <FORMULA>
C16H23Cl3N4

> <MOLECULAR_WEIGHT>
377.74

> <EXACT_MASS>
376.0988299

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79897884039733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperazine dihydrochloride

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.0791569890000003

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.240218552910068

> <JCHEM_PKA_STRONGEST_BASIC>
7.702506583049649

> <JCHEM_POLAR_SURFACE_AREA>
35.160000000000004

> <JCHEM_REFRACTIVITY>
88.96840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperazine dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001263

> <NAME>
Mepiprazole dihydrochloride

> <DRUG_DRUGBANK_ID>
DB09197

> <DRUG_NAME>
Mepiprazole

> <CAS_NUMBER>
20344-15-4

> <UNII>
TN5WJ92YGP

$$$$