Mrv1652309272007462D          

 18 20  0  0  0  0            999 V2000
 9998.4172 9997.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5576 9998.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8457 9997.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.274810000.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.845610000.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8456 9998.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5600 9998.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5600 9999.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.987110000.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2726 9999.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2726 9998.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9869 9998.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.416710000.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7023 9999.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7023 9998.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4167 9998.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1311 9998.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1311 9999.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8  4  1  0  0  0  0
  6  3  1  0  0  0  0
 11  2  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
  1 16  2  0  0  0  0
  5 18  2  0  0  0  0
 17  6  2  0  0  0  0
 14  9  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023184

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H

> <INCHI_KEY>
JJUNZBRHHGLJQW-UHFFFAOYSA-N

> <FORMULA>
C13H8O5

> <MOLECULAR_WEIGHT>
244.1996

> <EXACT_MASS>
244.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.275785811154552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.698944255333333

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.835478073238868

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.535861389223747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.759855982144859

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
62.759000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentisein

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gentisein

> <CAS>
529-49-7

$$$$