Mrv0541 02241215552D          

 33 36  0  0  0  0            999 V2000
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    1.0718   -1.1812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3568   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -2.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3568   -2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -3.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -2.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718   -2.8313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718   -3.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3568    1.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    2.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5004    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  1  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  1 32  1  6  0  0  0
  7 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12665

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1

> <INCHI_KEY>
OVSQVDMCBVZWGM-QSOFNFLRSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9473647140866298

> <JCHEM_AVERAGE_POLARIZABILITY>
43.56059300915922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.14483529600000053

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.87252087509293

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405531686565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
109.2755

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12665

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Isoquercetin

> <SYNONYMS>
Quercetin 3-O-glucopyranoside; Quercetin-3-O-glucoside

$$$$