Mrv0541 05061307102D          

 18 18  0  0  0  0            999 V2000
   -1.2717   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027719

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)CC\C=C\C=C/C1=NC(C)=CC=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO/c1-3-16(18)13-7-5-4-6-11-15-12-9-8-10-14(2)17-15/h4-6,8-11H,3,7,12-13H2,1-2H3/b5-4+,11-6-

> <INCHI_KEY>
WOIOXNFWBXFNFJ-QTJNYWJXSA-N

> <FORMULA>
C16H21NO

> <MOLECULAR_WEIGHT>
243.344

> <EXACT_MASS>
243.162314299

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.609832917574728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E,8Z)-9-(7-methyl-3H-azepin-2-yl)nona-6,8-dien-3-one

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.4503550559999994

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.233998980865409

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
81.95989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8Z)-9-(7-methyl-3H-azepin-2-yl)nona-6,8-dien-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Chalciporone

> <CAS>
112448-74-5

> <SYNONYMS>
7-Methyl-2-(7-oxo-1,3-nonadienyl)-3H-azepine

$$$$