Mrv1572010161517402D          

 22 24  0  0  0  0            999 V2000
    1.5204   -4.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -1.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    2.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    3.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    2.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -4.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    4.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    3.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09197

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1N=C(CCN2CCN(CC2)C2=CC(Cl)=CC=C2)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN4/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)

> <INCHI_KEY>
DOTIMEKVTCOGED-UHFFFAOYSA-N

> <FORMULA>
C16H21ClN4

> <MOLECULAR_WEIGHT>
304.82

> <EXACT_MASS>
304.1454744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.30308696557948

> <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

> <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>
35.16

> <JCHEM_REFRACTIVITY>
88.96840000000003

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09197

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mepiprazole

> <SYNONYMS>
Mepiprazol; Mepiprazole; Mepiprazolum

> <INTERNATIONAL_BRANDS>
Psigodal

> <SALTS>
Mepiprazole dihydrochloride

$$$$