Mrv0541 05061310332D          

 21 23  0  0  0  0            999 V2000
    3.2549    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    4.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    4.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    3.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    1.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    3.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    2.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB018015

> <DATABASE_NAME>
foodb

> <SMILES>
CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO2/c1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-12,16-17,20H,1H3/b12-11-

> <INCHI_KEY>
VRSSZILNAITUII-QXMHVHEDSA-N

> <FORMULA>
C18H17NO2

> <MOLECULAR_WEIGHT>
279.3331

> <EXACT_MASS>
279.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.669177261880264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3-methyl-6-phenyl-3,4,5,6-tetrahydro-3-benzazocin-4-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.458250717666666

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.21589104396621

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.698457635171142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8054167600955635

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
83.0437

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018015

> <GENERIC_NAME>
z-Clausenamide

$$$$