2310
  -OEChem-12141917263D

 24 24  0     0  0  0  0  0  0999 V2000
    2.4239    1.8527    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -2.5977    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -0.3644    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.3527    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    1.3638   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.0460   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.7122   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    0.3930    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.9945   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.4213   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.2396   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.3592   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.4440   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -1.1183   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.8208   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    0.6798   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    1.7377   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.3222    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -0.4503    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    0.3444    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.2792   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130   -0.1833    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    0.0354   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.6161    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13740

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1(C)CC(=O)NC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)

> <INCHI_KEY>
ORRZGUBHBVWWOP-UHFFFAOYSA-N

> <FORMULA>
C8H13NO2

> <MOLECULAR_WEIGHT>
155.197

> <EXACT_MASS>
155.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6028230851642178e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
16.215296854647086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-4-methylpiperidine-2,6-dione

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.48273198533333317

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.795107450104233

> <JCHEM_PKA_STRONGEST_BASIC>
-5.92868206080426

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
40.5071

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

$$$$