3487
  -OEChem-10051719353D

 31 32  0     1  0  0  0  0  0999 V2000
    1.3059   -1.0873   -2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    2.6326    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    0.7461   -0.8436 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.7975    0.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0586   -0.3236    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.3406    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -0.2206    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.1772    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -0.4253   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    1.5898    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -2.9715    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.5452   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -0.4691    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    1.0683   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.0537    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289    0.8225   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -0.7896    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.5865    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -2.7137   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -2.6919    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    1.4641    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    1.7408    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    1.0149   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -2.5868   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -2.8892    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -4.0469    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    0.7647   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -1.0612    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    1.6670   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -0.1367    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    1.2299   -0.2870 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 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  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01437

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1(CCC(=O)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)

> <INCHI_KEY>
JMBQKKAJIKAWKF-UHFFFAOYSA-N

> <FORMULA>
C13H15NO2

> <MOLECULAR_WEIGHT>
217.2637

> <EXACT_MASS>
217.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.032338834222805e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
23.15495015550329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-3-phenylpiperidine-2,6-dione

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.1284703219999996

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.691995057775376

> <JCHEM_PKA_STRONGEST_BASIC>
-6.688421198387307

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
60.65390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$