Mrv1909 07182219132D          

 31 34  0  0  0  0            999 V2000
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   -0.7177   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    0.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0025   -0.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    0.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    0.8248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7255   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    1.6498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1597   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4432    2.0727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1637    1.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1585   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0012    2.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8830   -0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6022    0.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  6  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
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 28 20  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB16836

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1

> <INCHI_KEY>
SGEWCQFRYRRZDC-VPRICQMDSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.381

> <EXACT_MASS>
432.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015625806020076144

> <JCHEM_AVERAGE_POLARIZABILITY>
41.10794587594811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.05063177133333335

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.001064883217168

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172757071352738

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654134

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
106.0322

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16836

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vitexin

> <SYNONYMS>
Apigenin 8-C-glucoside

$$$$