100684
  -OEChem-01012015533D

 17 18  0     0  0  0  0  0  0999 V2000
   -0.2422    2.6219   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -1.4314   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    0.7034    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    0.7962    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -1.1266    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -0.9012   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.5192   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -0.4959    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    1.4065   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -0.5155    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -2.4289   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -2.5766   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    1.6164    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -0.5119    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -2.1367    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -0.5819    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04356

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(NC=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)

> <INCHI_KEY>
FFYPRJYSJODFFD-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O

> <MOLECULAR_WEIGHT>
150.138

> <EXACT_MASS>
150.054160834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000055483790282

> <JCHEM_AVERAGE_POLARIZABILITY>
13.957863753350669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.5030531293333331

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.842851767664216

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.18218279657606

> <JCHEM_PKA_STRONGEST_BASIC>
5.559412616083762

> <JCHEM_POLAR_SURFACE_AREA>
83.27

> <JCHEM_REFRACTIVITY>
40.825

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$