Mrv1652310211603332D          

 22 24  0  0  0  0            999 V2000
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    9.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    9.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   10.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   10.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    9.7876    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12954

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NOCC1\N=C\C1=CC=C(\C=N\C2CONC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O4/c19-13-11(7-21-17-13)15-5-9-1-2-10(4-3-9)6-16-12-8-22-18-14(12)20/h1-6,11-12H,7-8H2,(H,17,19)(H,18,20)/b15-5+,16-6+

> <INCHI_KEY>
ODKYYBOHSVLGNU-IAGONARPSA-N

> <FORMULA>
C14H14N4O4

> <MOLECULAR_WEIGHT>
302.29

> <EXACT_MASS>
302.101504947

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.90421369680533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(E)-({4-[(1E)-[(3-oxo-1,2-oxazolidin-4-yl)imino]methyl]phenyl}methylidene)amino]-1,2-oxazolidin-3-one

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.34182640739031506

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.101353778513298

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.540544588828226

> <JCHEM_PKA_STRONGEST_BASIC>
2.754734264444785

> <JCHEM_POLAR_SURFACE_AREA>
101.38000000000001

> <JCHEM_REFRACTIVITY>
76.9936

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terizidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12954

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Terizidone

> <SYNONYMS>
Terizidone

$$$$