Mrv0541 06181311422D          
 
 16 18  0  0  0  0            999 V2000
   14.2962  -11.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347  -11.0949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831  -11.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9752  -12.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1222  -12.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4725  -12.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6467  -12.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6840  -10.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990  -11.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7250  -11.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372  -12.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7721  -12.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3555  -11.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1420  -11.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3450  -10.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9569  -12.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
  4 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  3  2  0  0  0  0
 10 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022602

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C=CC2=NC3=CC=CC=C3C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9H

> <INCHI_KEY>
CVKDTTCYQAJIAC-UHFFFAOYSA-N

> <FORMULA>
C14H9NO

> <MOLECULAR_WEIGHT>
207.2274

> <EXACT_MASS>
207.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.279107776996828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),2,4,7,9,11,13-heptaen-6-one

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.6599966986666668

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.5206872196023835

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
68.48710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-dibenz[b,f]azepin-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Carbamazepine iminoquinone

$$$$