7027
  -OEChem-10051720373D

 22 22  0     1  0  0  0  0  0999 V2000
   -0.3286    1.4380   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.0541   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -2.4030    0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -0.1633    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.7979    1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    2.2710   -0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -0.9900    0.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7347   -1.2176   -0.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1477    0.3466   -0.5965 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5191   -0.0528    0.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5970    0.7191   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    1.3083   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -1.0294    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -1.3777   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    0.3040   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -0.0770    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -0.0156   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    1.6992   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -1.9932   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -3.1348    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.1865   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.4599    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  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 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04564

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

> <INCHI_KEY>
PHOQVHQSTUBQQK-SQOUGZDYSA-N

> <FORMULA>
C6H10O6

> <MOLECULAR_WEIGHT>
178.14

> <EXACT_MASS>
178.047738052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.509589018211986e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.534152193627445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.745273186

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.052238160862652

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.618472493037629

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98908460439549

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
34.7788

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$