Mrv2104 03092214512D          

 18 20  0  0  0  0            999 V2000
    2.1015    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801   -0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -1.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -0.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  2  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002322

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3

> <INCHI_KEY>
PATCUDSVUMFCMB-UHFFFAOYSA-N

> <FORMULA>
C15H12O3

> <MOLECULAR_WEIGHT>
240.258

> <EXACT_MASS>
240.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.478300149308154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-9-methylidene-2-oxo-2H,7H,8H,9H-azuleno[4,5-b]furan-3-carbaldehyde

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.205812489666667

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.202021137866186

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
70.71839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-9-methylidene-2-oxo-7H,8H-azuleno[4,5-b]furan-3-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$