Mrv0541 02231217422D          

 23 24  0  0  1  0            999 V2000
   -3.1038   -2.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -2.0012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9603   -1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -2.0012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2459   -2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4686   -3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -3.2387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9603   -4.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -2.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3893   -3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.7637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2459   -0.3512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9603   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    1.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    0.4738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8975    0.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -0.3512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8975   -0.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 23  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04465

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1

> <INCHI_KEY>
GUBGYTABKSRVRQ-QKKXKWKRSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.614814377167016e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.31998646140109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17368931723461

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.254374125721942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04465

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02005

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Lactose

> <PRODUCTS>
Lac-tol Pwr 50gm/pck; Lactol

$$$$