446144
  -OEChem-10051720013D

 20 20  0     1  0  0  0  0  0999 V2000
    0.2783   -1.1886   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -0.0373    1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    2.3801    0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -2.4134   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -1.1789    0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.0845    0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -0.0211   -0.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2149    1.2723   -0.5629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0642   -1.2204   -0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2711    1.2075   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.0419   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    0.0734    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -0.0744   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.4190   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -1.2285   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    2.1437   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.0801    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    3.1873   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -3.1132   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.1988    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02734

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4-,6+/m0/s1

> <INCHI_KEY>
IAKKJSVSFCTLRY-NVFHJIOMSA-N

> <FORMULA>
C6H8O6

> <MOLECULAR_WEIGHT>
176.1241

> <EXACT_MASS>
176.032087988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999471775028841

> <JCHEM_AVERAGE_POLARIZABILITY>
14.764095226753977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-1.8733359183333338

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.261990851418723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.10443318707626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4543177068355377

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
36.1518

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$