444390
  -OEChem-10051719523D

 27 27  0     1  0  0  0  0  0999 V2000
    2.8944    0.5831    0.1060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -0.5417    1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.0486    0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.6318   -2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    1.6540   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -2.7858    0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    1.1691   -0.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    1.2207    1.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.5720    1.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -0.5007   -0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    1.4023   -1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -0.5347   -1.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8366   -1.0788    0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8364    0.4352   -1.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8894   -0.1760   -0.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3097   -1.5419    1.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9757    0.8036    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -0.0644   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.9310   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    0.6671   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -1.0573   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -1.6992    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -2.1632   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    2.3122   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -3.2506    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468    1.8123   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.1740    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8 17  2  0  0  0  0
  9 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02264

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1

> <INCHI_KEY>
COJBCAMFZDFGFK-VCSGLWQLSA-N

> <FORMULA>
C6H10O10S

> <MOLECULAR_WEIGHT>
274.203

> <EXACT_MASS>
273.99946723

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999920445829336

> <JCHEM_AVERAGE_POLARIZABILITY>
21.39338832296255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-4.502545808905509

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7726560399704847

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1378794375062427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.72081235060138

> <JCHEM_POLAR_SURFACE_AREA>
170.81999999999996

> <JCHEM_REFRACTIVITY>
45.7826

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$