Mrv2104 06072104292D          

 33 36  0  0  0  0            999 V2000
    4.6609   -2.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506   -1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -2.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -3.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -3.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -3.5784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9480   -3.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -4.8187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6641   -5.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3779   -4.8143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3779   -3.9913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2369   -5.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   -5.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924   -3.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -6.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -4.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -6.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  1  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
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  9 10  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 24 25  1  0  0  0  0
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 28 32  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
 26 29  1  1  0  0  0
 28 33  2  0  0  0  0
 22  1  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001318

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/s2

> <INCHI_KEY>
FNTJVYCFNVUBOL-ZTFPHHLJNA-N

> <FORMULA>
C21H18O12

> <MOLECULAR_WEIGHT>
462.363

> <EXACT_MASS>
462.07982602

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9488877099366773

> <JCHEM_AVERAGE_POLARIZABILITY>
41.954681806613856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.47900456366666666

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.372442096969308

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7116346228792803

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686829748042031

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
107.16199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempferol 3-O-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$