Mrv1909 01082018202D          

 14 15  0  0  0  0            999 V2000
   -0.0797    0.0430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6347    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  7  1  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 12  1  6  0  0  0
M  END
> <DATABASE_ID>
DB15601

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15601

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NNZ-2591

> <SYNONYMS>
Cyclo(-L-glycyl-L-2-allylproline); Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-8a-(2-propenyl)-, (8aR)-

$$$$