Mrv1652306031606312D          

 27 31  0  0  0  0            999 V2000
    3.5451    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    6.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    6.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    5.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    3.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    5.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    4.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    2.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    4.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    5.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    3.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  2  0  0  0  0
 19 18  1  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043016

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1N(CC2NC3=CC=CC=C3CC3=CC=CC=C23)C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H18N2O2/c26-22-18-10-4-5-11-19(18)23(27)25(22)14-21-17-9-3-1-7-15(17)13-16-8-2-6-12-20(16)24-21/h1-12,21,24H,13-14H2

> <INCHI_KEY>
XXHUCKUXFLTXAG-UHFFFAOYSA-N

> <FORMULA>
C23H18N2O2

> <MOLECULAR_WEIGHT>
354.409

> <EXACT_MASS>
354.136827828

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.24173658988389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-yl}methyl)-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.094386502333334

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.476346227335256

> <JCHEM_PKA_STRONGEST_BASIC>
2.8614877209306293

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
106.45629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-ylmethyl}isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-n-phthalimido-6,11-dihydro-5h-dibenz/b,e)azepin

> <CAS>
143878-20-0

$$$$