Mrv1909 01012023512D          

 12 12  0  0  0  0            999 V2000
    1.4341    0.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13331

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(CC)C(=O)NC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)

> <INCHI_KEY>
NZASCBIBXNPDMH-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.208

> <EXACT_MASS>
167.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.141605471943352e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
17.37878915442648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-diethyl-1,2,3,4-tetrahydropyridine-2,4-dione

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
1.557538107

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.038977128654162

> <JCHEM_PKA_STRONGEST_BASIC>
-5.338606303872409

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
45.89939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13331

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyrithyldione

> <SYNONYMS>
Pyrithyldiona; Pyrithyldione; Pyrithyldionum

> <INTERNATIONAL_BRANDS>
Benedorm; Didropyridine; Persedon; Presidon; Tetridin; Tetridine

$$$$