Mrv0541 02241218302D          

 27 30  0  0  0  0            999 V2000
   -2.8045    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    0.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -0.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    1.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    1.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -1.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -1.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -0.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -1.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  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
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030881

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C12OC3=CC=C(O)C=C3C1C(=O)C(O)=C2C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O8/c1-26-18(25)19-14(8-2-4-11(21)12(22)6-8)16(23)17(24)15(19)10-7-9(20)3-5-13(10)27-19/h2-7,15,20-23H,1H3

> <INCHI_KEY>
MWJUVQKVZFIANK-UHFFFAOYSA-N

> <FORMULA>
C19H14O8

> <MOLECULAR_WEIGHT>
370.3097

> <EXACT_MASS>
370.068867424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.37169495488177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-(3,4-dihydroxyphenyl)-4,11-dihydroxy-3-oxo-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),4,8,10-tetraene-6-carboxylate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.9428109809999992

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.238740693454112

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.454348730789237

> <JCHEM_PKA_STRONGEST_BASIC>
-4.428430706850592

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
92.1532

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-(3,4-dihydroxyphenyl)-4,11-dihydroxy-3-oxo-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),4,8,10-tetraene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Suillusin

$$$$