Mrv2104 03162315172D          

 22 24  0  0  0  0            999 V2000
   -1.0711    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -1.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    1.8716    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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002780

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H

> <INCHI_KEY>
ZDOTZEDNGNPOEW-UHFFFAOYSA-N

> <FORMULA>
C15H10O7

> <MOLECULAR_WEIGHT>
302.238

> <EXACT_MASS>
302.042652662

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8232348892937683

> <JCHEM_AVERAGE_POLARIZABILITY>
28.445168473970114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <JCHEM_LOGP>
2.156299464

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.149677237488179

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.596502242363461

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9987364211481453

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.8622

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
herbacetin

> <JCHEM_VEBER_RULE>
0

$$$$