5281417
  -OEChem-10051723013D

 40 42  0     1  0  0  0  0  0999 V2000
    1.7534   -0.4945    0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.5963    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    1.0068   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -1.8465   -0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    2.4628   -1.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -3.1718    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -0.2182    0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    1.4774    2.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3609   -1.0307   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    0.4136   -0.7593 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0958   -0.9011    0.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0663    1.3756   -0.3333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6733   -1.4649   -0.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7045    0.6814   -0.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5422   -2.7146    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    1.1490    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.7524   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    1.0911    1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    0.2924   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.2400    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.6338    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -0.1338   -1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -0.5662   -1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067   -0.6305   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    0.2346   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221   -0.7342    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    1.8064    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -1.7288   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.4187   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -3.5178    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -2.5012    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.3668   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -2.0065   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    2.1005   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -2.4475    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    0.8176   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766    0.5819    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -0.0952   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    1.3675    3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -0.8859   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 39  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
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 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
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 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13155

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
XHCADAYNFIFUHF-TVKJYDDYSA-N

> <FORMULA>
C15H16O9

> <MOLECULAR_WEIGHT>
340.284

> <EXACT_MASS>
340.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.39746013636982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.0918391213333336

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200222650441898

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.116544190796061

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549120067

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
77.65480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-esculin

> <JCHEM_VEBER_RULE>
0

$$$$