Mrv2104 06072104292D          

 29 32  0  0  0  0            999 V2000
   -0.1768    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -0.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -0.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006    0.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    2.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    2.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    1.0608    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  8  2  0  0  0  0
  7  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  1  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 11  1  0  0  0  0
  6 15  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001392

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=CC=C3C(OC(=O)C4=CC(O)=CC=C34)=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)

> <INCHI_KEY>
KXBXNRJGUDTJQS-UHFFFAOYNA-N

> <FORMULA>
C19H16O10

> <MOLECULAR_WEIGHT>
404.327

> <EXACT_MASS>
404.074346715

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3011259812937421

> <JCHEM_AVERAGE_POLARIZABILITY>
37.9274886384712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_LOGP>
0.37040324266666635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.365374077490718

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.19016794866103

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279618

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
92.91269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
urolithin A-3-O-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$