108714
  -OEChem-10051720123D

 19 20  0     0  0  0  0  0  0999 V2000
    3.5191    0.4694    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447    2.6539   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -1.6248    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -0.8799   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    1.3649    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712   -1.3842   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.5159    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.5520   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.7771   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.3323    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -2.2159   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -0.8921    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    2.3628    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -2.3866   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.7422   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.7428    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.1793   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.9033    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03293

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)NC2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)

> <INCHI_KEY>
XJEJWDFDVPDMAS-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O3

> <MOLECULAR_WEIGHT>
182.1368

> <EXACT_MASS>
182.043990078

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3705106135605228

> <JCHEM_AVERAGE_POLARIZABILITY>
15.6735958640445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.32051687

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.170273572362209

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.253180751274491

> <JCHEM_PKA_STRONGEST_BASIC>
-6.233892959187559

> <JCHEM_POLAR_SURFACE_AREA>
90.53999999999999

> <JCHEM_REFRACTIVITY>
50.525299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$