5288724
  -OEChem-10051720013D

 27 27  0     1  0  0  0  0  0999 V2000
    0.8771   -2.5624   -0.0481 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    1.4940   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -1.6582   -0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.8480    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    1.8031    1.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    1.2909   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -0.9240   -0.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2006   -0.7577   -0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    0.2203   -0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6846    0.6627   -0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7196    1.7165    0.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5652    0.1993   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -2.3326    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -0.9304   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.9456    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2336    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    0.7864   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    2.6948   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    0.3108   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -0.7152   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -2.5584   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    0.1544   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.7119    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -3.1824    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -2.3747    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -1.4397    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    2.1045   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  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 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  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 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02730

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
UYUQSQYXZFSOEM-GKHCUFPYSA-N

> <FORMULA>
C7H14O5S

> <MOLECULAR_WEIGHT>
210.248

> <EXACT_MASS>
210.056194248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.884457580264864e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
20.1104258847869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-(methylsulfanyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-1.590243039333333

> <ALOGPS_LOGS>
0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.111751152931795

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.319260050665672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960559167606845

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
46.7844

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$