Mrv2104 06072104292D          

 18 20  0  0  0  0            999 V2000
   -2.4353    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -1.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    1.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  1  6  2  0  0  0  0
  8  1  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  7  2  0  0  0  0
 13  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 10 15  2  0  0  0  0
  1  2  1  0  0  0  0
 11 16  1  0  0  0  0
  4 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001396

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
HHXMEXZVPJFAIJ-UHFFFAOYSA-N

> <FORMULA>
C13H8O5

> <MOLECULAR_WEIGHT>
244.202

> <EXACT_MASS>
244.037173358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.49698188913211283

> <JCHEM_AVERAGE_POLARIZABILITY>
23.211163805124166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,8,9-trihydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.0146314763333333

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.969847242193279

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.271662662636823

> <JCHEM_PKA_STRONGEST_BASIC>
-6.417792450207521

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
62.881800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8,9-trihydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$