Mrv0541 02271201352D          
 
 19 21  0  0  0  0            999 V2000
   13.9225   -8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9156   -9.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6360   -8.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2091   -8.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6292  -10.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2091   -9.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3495   -8.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4921   -8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3838   -9.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6292  -10.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4921   -9.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2091  -10.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0664   -8.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7821   -8.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0527  -10.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7764   -8.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7696   -9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900   -8.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4762  -10.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041691

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H

> <INCHI_KEY>
ZHTQCPCDXKMMLU-UHFFFAOYSA-N

> <FORMULA>
C13H8O6

> <MOLECULAR_WEIGHT>
260.199

> <EXACT_MASS>
260.032087988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.276432794964343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6,7-tetrahydroxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.3953789336666667

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.889587676579917

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.277816682827577

> <JCHEM_PKA_STRONGEST_BASIC>
-4.179342222399989

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
64.7399

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,7-tetrahydroxyxanthone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Norathyriol

> <CAS>
3542-72-1

$$$$