Mrv0541 02231218252D          
 
 23 24  0  0  1  0            999 V2000
   16.2167   -8.6591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6048   -9.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9042   -8.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4676   -9.4256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6393   -8.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8933   -9.6181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5677   -8.6453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3030   -9.4256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9830  -10.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8864   -8.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1715   -9.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8933  -10.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3548   -8.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7809  -10.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4633   -9.6216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1715  -10.8556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6014  -10.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8498   -9.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4633  -10.4431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7484   -9.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1715  -11.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7484  -10.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1192   -9.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  6  0  0  0
  8 14  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 16 21  1  1  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
  7  8  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02772

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
CZMRCDWAGMRECN-UGDNZRGBSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2767968387647307e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.039025820936857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-4.528834963666666

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.39379515622988

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841279964942517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849127905703

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02772

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02977

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Sucrose

> <SYNONYMS>
1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside; Beet sugar; Cane sugar; Sacarosa; Saccharose; Sacharose; Sucraloxum; Sucrose; Table sugar; White sugar

> <PRODUCTS>
Amerix Multivitamin; Childrens Emetrol Cherry; Childrens Emetrol Dye Free Grape; Emetrol Cherry; Select Brand Anti-Nausea

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