107992
  -OEChem-10051722403D

 24 25  0     0  0  0  0  0  0999 V2000
    3.6001    1.9623   -0.1715 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -0.0696    0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    0.3564   -0.1874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    0.8365   -0.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -1.7654    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    1.2958   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -1.1318   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    1.3553    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -0.9852    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.2376    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -1.5193    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    0.5903   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.6876    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    1.6208   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.0008    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -2.1388   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -1.0808   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    1.2047    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    2.3523    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.7177   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712   -1.2067    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    0.4198    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -2.4193    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.8957    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12111

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CJAWPFJGFFNXQI-UHFFFAOYSA-N/SDF?record_type=3d

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

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

> <INCHI_KEY>
CJAWPFJGFFNXQI-UHFFFAOYSA-N

> <FORMULA>
C8H11ClN4

> <MOLECULAR_WEIGHT>
198.65

> <EXACT_MASS>
198.0672241

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.724749680620203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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

> <JCHEM_VEBER_RULE>
0

$$$$