Mrv0541 02241218452D          

 26 29  0  0  0  0            999 V2000
    1.1959   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -3.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -2.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    3.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023362

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H10O8/c19-8-2-1-6(3-9(8)20)13-15(23)16(24)14-7-4-10(21)11(22)5-12(7)26-18(14)17(13)25/h1-5,19-23H

> <INCHI_KEY>
YXRBIRYXOSYHBV-UHFFFAOYSA-N

> <FORMULA>
C18H10O8

> <MOLECULAR_WEIGHT>
354.2672

> <EXACT_MASS>
354.037567296

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.022610014488606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,4-dihydroxyphenyl)-4,11,12-trihydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),4,10,12-pentaene-3,6-dione

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.5086113023333334

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.14058383476065

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.266706795920388

> <JCHEM_PKA_STRONGEST_BASIC>
-4.503254559011112

> <JCHEM_POLAR_SURFACE_AREA>
148.43

> <JCHEM_REFRACTIVITY>
89.24489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,4-dihydroxyphenyl)-4,11,12-trihydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),4,10,12-pentaene-3,6-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclovariegatin

> <CAS>
55692-59-6

$$$$