Mrv1652301121721432D          

 14 14  0  0  0  0            999 V2000
    0.9893   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    0.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    2.0942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -1.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  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
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002137

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.ClC1=NC(=CN=C1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11ClN4.ClH/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13;/h5-6,10H,1-4H2;1H

> <INCHI_KEY>
PFIZGLUIYAZQFU-UHFFFAOYSA-N

> <FORMULA>
C8H12Cl2N4

> <MOLECULAR_WEIGHT>
235.11

> <EXACT_MASS>
234.0439018

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.724749680620214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-6-(piperazin-1-yl)pyrazine hydrochloride

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.5286958456666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.726346565966693

> <JCHEM_POLAR_SURFACE_AREA>
41.050000000000004

> <JCHEM_REFRACTIVITY>
53.107800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-6-(piperazin-1-yl)pyrazine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002137

> <NAME>
MK-212 hydrochloride

> <DRUG_DRUGBANK_ID>
DB12111

> <DRUG_NAME>
MK-212

> <CAS_NUMBER>
61655-58-1

> <UNII>
8722D514RX

$$$$