88747
  -OEChem-09292312413D

 24 25  0     0  0  0  0  0  0999 V2000
   -0.6488   -0.0077    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -0.0091   -0.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794    1.1940    0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -1.1944   -0.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.1889   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -1.2744   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    1.2319    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -1.1435    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.0025    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    1.1622    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.1528   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.0075    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    1.1818   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    2.1114   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -2.0789    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -1.5646   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.4142    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126    2.0693   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -2.0626    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -1.0329    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371    0.0518    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    2.1232    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255   -2.1101   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    0.0114   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00354

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CN(CCN1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2

> <INCHI_KEY>
MRBFGEHILMYPTF-UHFFFAOYSA-N

> <FORMULA>
C8H12N4

> <MOLECULAR_WEIGHT>
164.2077

> <EXACT_MASS>
164.106196404

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6898545944170449

> <JCHEM_AVERAGE_POLARIZABILITY>
17.648604745944997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(piperazin-1-yl)pyrimidine

> <JCHEM_LOGP>
0.30063697833333314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.613497974704414

> <JCHEM_POLAR_SURFACE_AREA>
41.05

> <JCHEM_REFRACTIVITY>
47.85230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pyrimidinylpiperazine

> <JCHEM_VEBER_RULE>
0

$$$$