Mrv0541 02271201342D          
 
 30 33  0  0  1  0            999 V2000
   13.1980   -9.5906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4900   -9.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5059   -8.3405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2297   -7.9395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9374   -8.3682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9627   -9.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7707   -9.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8023   -7.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2457   -7.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6612   -7.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757   -7.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1821  -10.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8967  -10.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8931  -11.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6146  -10.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4643  -10.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6077  -12.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1821  -12.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3290  -10.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4643  -11.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532  -10.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257  -11.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6042  -12.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0367  -12.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0711  -12.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7512  -11.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7443  -13.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4622  -12.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4588  -12.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1733  -13.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
  1 12  1  1  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
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 13 14  2  0  0  0  0
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 17 23  2  0  0  0  0
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 24 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12290

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1

> <INCHI_KEY>
HKEAFJYKMMKDOR-VPRICQMDSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.3781

> <EXACT_MASS>
416.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.914011271724115

> <JCHEM_AVERAGE_POLARIZABILITY>
41.18731577771669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.02688319366666661

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.96382450844034

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.029875705606582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192629201714

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
102.8203

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12290

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Puerarin

$$$$