Mrv2104 06072104342D          

 18 20  0  0  0  0            999 V2000
   -0.2076    1.2530    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
    1.0299    0.5385    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    1.9675    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
    2.2674    1.2530    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
    3.5049    0.5385    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
    4.7424    1.2530    0.0000 O   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
    2.6799    1.9675    0.0000 C   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   -0.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.1760    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
   -0.2076   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001932

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C=C1O)C1=C(OC2=O)C(O)=CC=C1

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

> <INCHI_KEY>
CGAMJZWNUGVGRO-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>
-0.2829418990600781

> <JCHEM_AVERAGE_POLARIZABILITY>
23.108973052666588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8,9-trihydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.664631476333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.030314926655896

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.406030064964707

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366220461535047

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
62.88180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8,9-trihydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$