34180809
  -OEChem-09292312363D

 25 26  0     0  0  0  0  0  0999 V2000
   -4.4294   -0.0084   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.0080    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    0.0072   -0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -1.1922    0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    1.1961   -0.1323 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -1.1889   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    1.2741   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.2333    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    1.1419    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    0.0037    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.1595    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    1.1555   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.0042    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -1.1807   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -2.1129   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    2.0798    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    1.5647   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.4162    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -2.0710   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    2.0607    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    1.0310    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   -0.0547    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -2.1226    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    2.1180   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    0.9036   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  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 11  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  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
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03726

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CN=C(N=C1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O/c13-7-5-10-8(11-6-7)12-3-1-9-2-4-12/h5-6,9,13H,1-4H2

> <INCHI_KEY>
QLKRAKYZQCJDSA-UHFFFAOYSA-N

> <FORMULA>
C8H12N4O

> <MOLECULAR_WEIGHT>
180.211

> <EXACT_MASS>
180.101111022

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3327937829486214

> <JCHEM_AVERAGE_POLARIZABILITY>
18.650414026681503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(piperazin-1-yl)pyrimidin-5-ol

> <JCHEM_LOGP>
-0.70994911900946

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.15723445825148

> <JCHEM_PKA_STRONGEST_BASIC>
8.850697332826702

> <JCHEM_POLAR_SURFACE_AREA>
61.28

> <JCHEM_REFRACTIVITY>
49.833200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(piperazin-1-yl)pyrimidin-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$