Mrv0541 05061306572D          

 14 16  0  0  0  0            999 V2000
    5.2629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027409

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1N2C=CC=C2C(=O)N2C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H6N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h1-6H

> <INCHI_KEY>
USCZWOZHDDOBHQ-UHFFFAOYSA-N

> <FORMULA>
C10H6N2O2

> <MOLECULAR_WEIGHT>
186.1668

> <EXACT_MASS>
186.042927446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.802503398065202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-diazatricyclo[7.3.0.0³,⁷]dodeca-3,5,9,11-tetraene-2,8-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
0.34773756799999983

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.228897743629258

> <JCHEM_POLAR_SURFACE_AREA>
44

> <JCHEM_REFRACTIVITY>
49.15420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-diazatricyclo[7.3.0.0³,⁷]dodeca-3,5,9,11-tetraene-2,8-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pyrocoll

> <CAS>
484-73-1

$$$$