Mrv0541 02241217532D          

 23 25  0  0  0  0            999 V2000
    2.6382    0.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591    0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4849    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1435   -0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -1.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
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  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
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 12 13  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018935

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)C1CC(=O)C2=C1C1=C(O)C(O)=C(O)C=C1C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3

> <INCHI_KEY>
JSEPSLOCPQODTM-UHFFFAOYSA-N

> <FORMULA>
C15H12O8

> <MOLECULAR_WEIGHT>
320.251

> <EXACT_MASS>
320.05321736

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.604644390075524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
0.9170287963333331

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.992122381622365

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6477333784863974

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7322379198013715

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
76.5484

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018935

> <GENERIC_NAME>
Ethyl brevifolincarboxylate

$$$$