66184
  -OEChem-02092015263D

 31 33  0     0  0  0  0  0  0999 V2000
   -2.5170    2.7987    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139   -1.1822   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -1.4208    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    1.4120    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -1.3052   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.7938   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.7034    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    0.7056    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -0.7402    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -0.5632   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -1.3183   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    0.8239    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    1.4546    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.7630    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -2.8816    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161   -1.2709   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    1.6545   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    1.5808    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -0.6011   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -2.4021   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.5414    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -3.2512    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -3.2519   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -3.3347    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936   -2.3597   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -1.0113   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -1.0127    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485    2.7261    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    1.4513    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    1.4548   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    1.2702   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04726

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=CC(C)=C(C)C=C2N=C2C(=O)NC(=O)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)

> <INCHI_KEY>
KPDQZGKJTJRBGU-UHFFFAOYSA-N

> <FORMULA>
C13H12N4O2

> <MOLECULAR_WEIGHT>
256.26

> <EXACT_MASS>
256.096025648

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9146145613555069

> <JCHEM_AVERAGE_POLARIZABILITY>
26.32342280237623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8,10-trimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
1.664566578

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9701536339512105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0778839648237085

> <JCHEM_POLAR_SURFACE_AREA>
74.13

> <JCHEM_REFRACTIVITY>
72.08860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

$$$$