54693473
  -OEChem-10061700133D

 41 42  0     1  0  0  0  0  0999 V2000
   -1.0635   -0.3194   -1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    1.3280    0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125    0.0811    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -2.2856    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    2.4138   -0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    1.6369   -0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -2.8238   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -0.4119    2.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -1.0358   -0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    2.8072   -1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -1.5263   -0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    0.0463    0.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0882   -1.3347   -0.1427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9472    1.1378   -0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5553   -1.3633   -0.2125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4256    0.9892   -0.6152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0319   -2.6807   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    0.6323    0.8983 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5402    1.2224    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    0.4458    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -0.6121    0.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3890    1.9901   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -0.3373   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    0.2276    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161   -1.6075   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    1.0740   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -1.2408    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    1.6935   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -2.6996   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -3.5371   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    1.0376    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -0.0664   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579   -2.0725    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    3.0868   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -1.4402    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -3.6651   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    0.4334   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -0.0298    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -0.3091    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -0.3214   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -1.3212   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11335

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3-,4+,5+,6-,7+,9+,12+/m0/s1

> <INCHI_KEY>
MLSJBGYKDYSOAE-DCWMUDTNSA-N

> <FORMULA>
C12H18O11

> <MOLECULAR_WEIGHT>
338.265

> <EXACT_MASS>
338.0849114

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80842402724759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-4.214693635666666

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.138417730535721

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1358973498673

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797290261390916

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
69.4454

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$