Mrv2104 06072104342D          

 18 20  0  0  0  0            999 V2000
    1.4423   -0.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    2.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    2.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 15 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
  5 18  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001935

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C=C1)C1=C(C=CC(O)=C1O)C(=O)O2

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

> <INCHI_KEY>
ROGCIIVCQYMMOJ-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>
-0.6092192017487293

> <JCHEM_AVERAGE_POLARIZABILITY>
23.002230128457303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,9,10-trihydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.0146314763333333

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.915589296151138

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1036186389144325

> <JCHEM_PKA_STRONGEST_BASIC>
-6.414205824237827

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
62.881800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9,10-trihydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$