4994
  -OEChem-01012018513D

 25 25  0     0  0  0  0  0  0999 V2000
    1.3246    2.0543    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -2.3419    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    1.5670   -0.9541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -0.1784    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.7819    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -0.0573    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.2380   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -1.1345   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.9511   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    0.4529    2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.5777   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    0.7107   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -1.7605    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218   -0.1465    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    0.6228    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -1.0309    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.6429   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -0.0003   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -1.3660   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    1.4380    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -0.2389    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    0.5643    3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    2.5173   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -1.2328   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    1.1505   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  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
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13331

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$