137150099
  -OEChem-03242119053D

 32 34  0     0  0  0  0  0  0999 V2000
    2.2943   -2.6735   -0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    0.0881   -0.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.0928    0.8088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -0.4645    0.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    1.6382   -0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    1.5370    0.1177 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    0.3989    1.9090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -0.3533    1.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.6200   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.6233   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.9989   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.1860   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    0.1614   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -2.0024   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -2.6959   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    1.1626   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888    1.4557   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842    1.8640   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    0.6602    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    2.1015   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114    0.2708    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -2.5522   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -3.7778   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.3762   -1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    1.9559   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    2.6504   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    3.1209   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -3.6248   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.9390    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -0.3252    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964    0.1579    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481   -1.3040    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  4 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16652

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=CC(=N1)C1=NC(=C(O)C=C1)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N7O/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9/h1-6,21H,(H2,14,16,19)(H2,15,17,20)

> <INCHI_KEY>
VFVAQKKPFOPZEA-UHFFFAOYSA-N

> <FORMULA>
C13H11N7O

> <MOLECULAR_WEIGHT>
281.279

> <EXACT_MASS>
281.102508002

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4343608970012602

> <JCHEM_AVERAGE_POLARIZABILITY>
28.158369008527064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.1425595099999997

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.04644844933682

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.693911470858648

> <JCHEM_PKA_STRONGEST_BASIC>
3.672712326564779

> <JCHEM_POLAR_SURFACE_AREA>
136.72

> <JCHEM_REFRACTIVITY>
77.2878

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$