Mrv2104 05092313402D          

 33 36  0  0  1  0            999 V2000
   11.4651   -6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1796   -6.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1796   -7.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6086   -7.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6086   -6.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3229   -6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0374   -5.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3229   -5.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0374   -6.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519   -6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519   -5.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8941   -6.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8941   -7.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8941   -8.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4651   -7.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4651   -8.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507   -7.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361   -7.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507   -6.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361   -6.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361   -5.5212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7507   -5.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218   -4.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6074   -3.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507   -4.2836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1796   -4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4651   -3.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4651   -3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361   -3.8713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0361   -3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218   -5.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6074   -5.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4664   -5.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  1  2  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  2  0  0  0  0
 15  3  1  0  0  0  0
 12  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 13  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
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 21 20  1  1  0  0  0
 31 21  1  0  0  0  0
 21 22  1  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 24  1  1  0  0  0
 25 27  1  1  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  6  0  0  0
 11 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002993

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC=C(O)C=C3)C(O)=C2O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
DJSISFGPUUYILV-ZFORQUDYSA-N

> <FORMULA>
C21H18O12

> <MOLECULAR_WEIGHT>
462.363

> <EXACT_MASS>
462.07982602

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2519375789667562

> <JCHEM_AVERAGE_POLARIZABILITY>
43.32376358645813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.4553302566666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.5163148196542044

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.618226595444694

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827992529236

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
106.9066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
scutellarin

> <JCHEM_VEBER_RULE>
0

$$$$