Mrv2104 06072104312D          

 16 18  0  0  0  0            999 V2000
   -0.2076    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  3 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001649

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C=C1)C(=O)OC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O3/c14-8-5-6-10-11(7-8)9-3-1-2-4-12(9)16-13(10)15/h1-7,14H

> <INCHI_KEY>
PQRKYQMDMPOUCW-UHFFFAOYSA-N

> <FORMULA>
C13H8O3

> <MOLECULAR_WEIGHT>
212.204

> <EXACT_MASS>
212.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05012867233322303

> <JCHEM_AVERAGE_POLARIZABILITY>
21.149213494176287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.6217621196666667

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.277578576080305

> <JCHEM_PKA_STRONGEST_BASIC>
-6.08552240330631

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
58.92

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$