Mrv2104 10212317002D          

 14 16  0  0  0  0            999 V2000
   -1.9418    2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    1.7962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    3.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002526

> <DATABASE_NAME>
phytohub

> <SMILES>
O=C1C2CCCN2C(=O)C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2

> <INCHI_KEY>
BKASXWPLSXFART-UHFFFAOYNA-N

> <FORMULA>
C10H14N2O2

> <MOLECULAR_WEIGHT>
194.234

> <EXACT_MASS>
194.105527699

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002322979146344181

> <JCHEM_AVERAGE_POLARIZABILITY>
20.161567895925543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7-diazatricyclo[7.3.0.0^{3,7}]dodecane-2,8-dione

> <JCHEM_LOGP>
-0.5277068393333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.688320571272158

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.602194775585776

> <JCHEM_PKA_STRONGEST_BASIC>
-3.639356249779403

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
49.97300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,7-diazatricyclo[7.3.0.0^{3,7}]dodecane-2,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$