46936963
  -OEChem-10051720343D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.5516   -0.5493    0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    1.5423   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688    1.5791    0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -2.5891   -0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -1.1888    0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    1.5805    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -1.7740   -0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005    0.1564   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.5241   -0.6864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3505    0.9266   -1.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4151   -1.2875   -0.5885 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4208   -0.5459    0.2897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9489    1.7203   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    0.9129   -0.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7454    0.2237    0.6362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1934    0.2493    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -0.4325   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -1.0253   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    0.9864   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -1.4242   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -0.6141    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    2.7880   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    1.3987   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    0.9884   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.7230    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -0.7615    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.8239    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -3.0246   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   -1.1197   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    2.3452    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -2.2195   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04386

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1

> <INCHI_KEY>
QVVFNJUJKXWFAU-CECBSOHTSA-N

> <FORMULA>
C9H14O8

> <MOLECULAR_WEIGHT>
250.2027

> <EXACT_MASS>
250.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999978517163721

> <JCHEM_AVERAGE_POLARIZABILITY>
22.15582353737955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6R,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-1.4615086143333338

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.305548607554632

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.860117839192918

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685880130948003

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
49.451

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$