5281807
  -OEChem-10051722433D

 50 53  0     1  0  0  0  0  0999 V2000
    3.1727   -0.3865    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.2490   -2.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -0.3651   -2.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623   -2.2921   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -1.9467    3.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -0.5884   -0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    2.4894    0.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    2.2878    0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757   -1.6488   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    0.1942   -1.4015 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4005   -0.8574   -1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3973   -0.1622   -0.2131 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1059   -1.1665   -0.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0884   -1.4740    0.8318 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4025    0.9406    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -1.6784    2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    0.6856    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    2.2183    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    1.7054    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    3.2388    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    2.9864    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    1.4138    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.0136   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -0.8534   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -0.4209   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310   -0.9020    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.3540   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -1.3142    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580   -0.7661   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7765   -1.2463   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    1.1641   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -1.7726   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.0944   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -0.3153    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -2.3829    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -0.7804    2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596   -2.5210    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    1.0112   -2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -0.1463   -3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -3.0546   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    4.2353    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    3.7946    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -1.1935    3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -1.8962   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758    1.6894    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -0.9605    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.0187   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -1.6863    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086   -0.7106   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3403   -1.9507    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 13  1  0  0  0  0
  4 40  1  0  0  0  0
  5 16  1  0  0  0  0
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  7 18  1  0  0  0  0
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  8 22  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12290

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HKEAFJYKMMKDOR-VPRICQMDSA-N/SDF?record_type=3d

> <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

$$$$