Mrv0541 05061311472D          

 23 25  0  0  0  0            999 V2000
   -1.2467   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  4  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020098

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C(=O)C2=C(OC(C)(CCC=C(C)C)C=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO2/c1-14(2)8-7-12-20(3)13-11-16-18(23-20)15-9-5-6-10-17(15)21(4)19(16)22/h5-6,8-11,13H,7,12H2,1-4H3

> <INCHI_KEY>
VMCDFWKTDCXEJZ-UHFFFAOYSA-N

> <FORMULA>
C20H23NO2

> <MOLECULAR_WEIGHT>
309.4021

> <EXACT_MASS>
309.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.52806701240676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyl-2-(4-methylpent-3-en-1-yl)-2H,5H,6H-pyrano[3,2-c]quinolin-5-one

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.415880673333333

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9438734912848054

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
96.01029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-2-(4-methylpent-3-en-1-yl)pyrano[3,2-c]quinolin-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020098

> <GENERIC_NAME>
Zanthosimuline

$$$$