447600
  -OEChem-10051719393D

 27 27  0     1  0  0  0  0  0999 V2000
   -3.1446    0.9003    0.4258 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.0620   -0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    2.8598   -0.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    2.2148    0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -0.4323   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -3.2169    0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770    0.5346   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5014    1.6411    0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9754   -0.8459    0.2167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9376    1.2824   -0.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2977   -0.1331    0.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8165   -2.0031   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -1.7397    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    0.5454   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    1.8304    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -0.9112    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    1.3853   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -0.1970    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -2.0280   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -1.9512    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071    2.0732   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    2.7072   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.9502    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -3.9396   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937   -2.4990   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -1.8674    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -1.8783   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01648

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m1/s1

> <INCHI_KEY>
PFROTWRHYMLGHR-NYMZXIIRSA-N

> <FORMULA>
C7H14O5S

> <MOLECULAR_WEIGHT>
210.248

> <EXACT_MASS>
210.056194248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031594523625838836

> <JCHEM_AVERAGE_POLARIZABILITY>
20.358093758227227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.3341257456666669

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.470204001327145

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499487898526706

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9603657616113654

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
46.8846

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$