11735696
  -OEChem-01082013203D

 28 29  0     1  0  0  0  0  0999 V2000
   -1.5682   -0.6330   -1.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.9169    0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.3320    0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.8770   -0.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    0.4325   -0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3694    1.8046   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    2.6284   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    1.6214    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    0.3781    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -0.7100   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -0.8438    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -2.0660    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    0.4153    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.5656    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    2.2905   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.7211   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    3.4858   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    3.0066    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.5923   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    1.8078    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    1.2240    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -0.5152    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -2.9381    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -2.2434    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -2.6908   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    1.3051    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   -0.4720    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240   -1.4738    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15601

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C=CC[C@@]12CCCN1C(=O)CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O2/c1-2-4-10-5-3-6-12(10)8(13)7-11-9(10)14/h2H,1,3-7H2,(H,11,14)/t10-/m0/s1

> <INCHI_KEY>
WVKCGUOWPZAROG-JTQLQIEISA-N

> <FORMULA>
C10H14N2O2

> <MOLECULAR_WEIGHT>
194.234

> <EXACT_MASS>
194.105527699

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00012938618340162055

> <JCHEM_AVERAGE_POLARIZABILITY>
19.72181813184406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8aR)-8a-(prop-2-en-1-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.27326769966666675

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.576683839861573

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.530458890101201

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6692435011441247

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
51.67240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8aR)-8a-(prop-2-en-1-yl)-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$