Mrv0541 04191212112D          

 25 28  0  0  0  0            999 V2000
    3.7294   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -5.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -5.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -2.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -5.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0985   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0985   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -5.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -2.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132   -5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  2  0  0  0  0
  7  5  1  0  0  0  0
 10  6  1  0  0  0  0
  7  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
  4 14  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 18 15  1  0  0  0  0
 21 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 16  2  0  0  0  0
 19 17  1  0  0  0  0
 22 18  1  0  0  0  0
 19 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012523

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

> <INCHI_KEY>
DOBMPNYZJYQDGZ-UHFFFAOYSA-N

> <FORMULA>
C19H12O6

> <MOLECULAR_WEIGHT>
336.295

> <EXACT_MASS>
336.063388116

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31505969606336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
-1.5927893718444859

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.35400343846115

> <JCHEM_PKA_STRONGEST_ACIDIC>
-11.942615868512426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1001245556623425

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
89.19280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicoumarol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012523

> <GENERIC_NAME>
Dicoumarol

$$$$