Mrv0541 05061310342D          

 21 24  0  0  0  0            999 V2000
   -0.4595   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -4.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
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 15 14  1  0  0  0  0
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 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
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 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031998

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2C(OC(C2C2=CC=CC=C2)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3

> <INCHI_KEY>
QVGJMLNUOQHRAS-UHFFFAOYSA-N

> <FORMULA>
C18H17NO2

> <MOLECULAR_WEIGHT>
279.3331

> <EXACT_MASS>
279.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.110409151413315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.6289431903333336

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.83370397344749

> <JCHEM_PKA_STRONGEST_BASIC>
-4.275230498865136

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
79.84980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cycloclausenamide

> <CAS>
103541-16-8

$$$$