Mrv0541 07041312042D          

 21 23  0  0  0  0            999 V2000
   -0.5275   -3.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -2.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -1.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00992

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC(=O)C(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8H,(H2,16,17,20,21)

> <INCHI_KEY>
AWCFFJFKIPSEFH-UHFFFAOYSA-N

> <FORMULA>
C15H10N2O4

> <MOLECULAR_WEIGHT>
282.2509

> <EXACT_MASS>
282.064056818

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03179490288938336

> <JCHEM_AVERAGE_POLARIZABILITY>
26.436416291049998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-phenylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.3718262989999996

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.980865568639906

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.48360986193784

> <JCHEM_PKA_STRONGEST_BASIC>
-8.313343387902542

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
74.3431

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00992

> <NAME>
Phenytoin quinone

$$$$