5326566
  -OEChem-10051720333D

 28 30  0     0  0  0  0  0  0999 V2000
   -2.5334    2.5910   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -1.4224    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.3203   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -1.4620   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -1.4502   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    0.5869    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    0.6340   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -0.7737   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -0.7635   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    0.6235    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    1.3113    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -1.4508   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.6062   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.7660   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    1.3653    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127   -1.5372    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    1.3958    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -0.8085    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    2.4003    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -2.5398   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -2.4651   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -1.3068   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -1.3099    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -2.6179   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    1.1658    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    1.1672   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    2.4768    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    1.0815    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04345

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=NC3=C(N=C2C=C1C)C(=O)NC(=O)N3

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

> <INCHI_KEY>
ZJTJUVIJVLLGSP-UHFFFAOYSA-N

> <FORMULA>
C12H10N4O2

> <MOLECULAR_WEIGHT>
242.2334

> <EXACT_MASS>
242.080375584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013843251281917998

> <JCHEM_AVERAGE_POLARIZABILITY>
24.368802919701512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dimethyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
2.7299307660000003

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.708548388472607

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.85270563614673

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1381029998485684

> <JCHEM_POLAR_SURFACE_AREA>
83.98

> <JCHEM_REFRACTIVITY>
65.1924

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$