Xanthotoxol
  Mrv1572001071617272D          

 21 23  0  0  0  0            999 V2000
    6.0576    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    0.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    1.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -1.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165   -1.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -1.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   -0.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -1.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000578

> <DATABASE_NAME>
foodb

> <SMILES>
[H]OC1=C2OC(=O)C([H])=C([H])C2=C([H])C2=C1OC([H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H

> <INCHI_KEY>
JWVYQQGERKEAHW-UHFFFAOYSA-N

> <FORMULA>
C11H6O4

> <MOLECULAR_WEIGHT>
202.165

> <EXACT_MASS>
202.026608673

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.008932072653543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.288917694333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.19114208397817

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9271450364723006

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
52.3706

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthotoxol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000578

> <GENERIC_NAME>
Xanthotoxol

$$$$