11287125
  -OEChem-10051720543D

 22 24  0     0  0  0  0  0  0999 V2000
   -1.7621   -2.5653   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    1.4391    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -0.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    1.2374   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269   -0.5940   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    1.4980   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    0.7750    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -0.6283    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -0.6146    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    0.7763    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -1.3597    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    1.4910    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -1.3380    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.7115   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    0.1561   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -2.4435    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    2.5771    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    2.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -1.9321    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.1293   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    2.5102   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097    1.0873   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07012

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=CC3=C(C=C2C(=O)N1)N=CN3

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)

> <INCHI_KEY>
VQSMWFVKBKMHTO-UHFFFAOYSA-N

> <FORMULA>
C9H7N5O

> <MOLECULAR_WEIGHT>
201.1848

> <EXACT_MASS>
201.065059871

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010550453172049995

> <JCHEM_AVERAGE_POLARIZABILITY>
19.363142625924834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.21668018266666653

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.26848446501136

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.058573728029971

> <JCHEM_PKA_STRONGEST_BASIC>
5.034416489351834

> <JCHEM_POLAR_SURFACE_AREA>
96.16

> <JCHEM_REFRACTIVITY>
55.099199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$