4470573
  -OEChem-10051719513D

 17 18  0     0  0  0  0  0  0999 V2000
    0.2140    2.5938    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -1.3624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -1.5544    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.8113    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -1.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    0.4492   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527   -0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   -0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    1.3829   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.3169   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.3168    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -2.3684    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -0.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -2.1360    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -0.5946    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  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  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02245

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(CC=N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)

> <INCHI_KEY>
LOSIULRWFAEMFL-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O

> <MOLECULAR_WEIGHT>
150.138

> <EXACT_MASS>
150.054160834

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1038178945522659

> <JCHEM_AVERAGE_POLARIZABILITY>
13.906488060810823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.0636045823333333

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.70517998857449

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.935993746482372

> <JCHEM_PKA_STRONGEST_BASIC>
2.55213273849882

> <JCHEM_POLAR_SURFACE_AREA>
79.84

> <JCHEM_REFRACTIVITY>
47.817600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$