Mrv2104 06072104302D          

 31 34  0  0  1  0            999 V2000
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    3.5941   -3.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879   -4.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -3.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -5.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -3.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -5.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -3.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -6.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -4.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -2.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5941   -2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -1.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7383   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -0.8577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7383   -0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4574   -4.5685    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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
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  6 22  1  0  0  0  0
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 17 18  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
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 25 28  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 30  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001453

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1COC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20?/m0/s1

> <INCHI_KEY>
PZZRDJXEMZMZFD-BSXBAJJASA-N

> <FORMULA>
C20H18O11

> <MOLECULAR_WEIGHT>
434.353

> <EXACT_MASS>
434.0849114

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9473617547381044

> <JCHEM_AVERAGE_POLARIZABILITY>
40.18319758427708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.4854996460000001

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872523508792614

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372406805937166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526598553289411

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
103.313

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$