3082054
  -OEChem-10051722523D

 41 41  0     1  0  0  0  0  0999 V2000
    1.2440    0.9228   -0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -0.8495   -0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -1.5887   -0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    0.9129   -1.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -2.6807    0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    3.5089    0.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.7648   -1.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -2.9973    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    1.0527    1.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270    1.3467   -0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -0.8686    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6540    0.6344    0.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1202   -1.3354   -0.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4432    1.3911    0.5839 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9825   -0.4573    0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3551   -0.6398    0.3604 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5322    2.8920    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -0.3439   -0.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5571   -1.8771    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -0.0569    0.2740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0409    0.2687   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.0992    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    0.9680    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -1.3453   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.2196    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -0.6089    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    0.2356    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    3.1296   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134    3.3234    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -1.1822   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -2.5360   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -2.6994    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    0.7643   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -1.7581    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -2.1161    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586   -0.9155    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    3.1086    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.5411   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588   -0.5481   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -3.0955   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    1.1483    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 40  1  0  0  0  0
  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
 10 21  2  0  0  0  0
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 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12767

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O10/c12-1-4(15)7(16)5(2-13)20-11-10(19)9(18)8(17)6(3-14)21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+/m0/s1

> <INCHI_KEY>
BYZQBCIYLALLPA-NOPGXMAYSA-N

> <FORMULA>
C11H20O10

> <MOLECULAR_WEIGHT>
312.271

> <EXACT_MASS>
312.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.059791999207647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2,3,5-trihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-4.708861266666666

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.530815159626204

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.982500426663417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639020397

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
63.79639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-2,3,5-trihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal

> <JCHEM_VEBER_RULE>
0

$$$$