Mrv1652311121923132D          

 23 24  0  0  1  0            999 V2000
    9.2507   -5.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7658   -6.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -5.5636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5605   -6.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3307   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6632   -4.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1153   -4.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284   -5.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5833   -4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -3.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813   -5.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8524   -3.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1379   -3.9540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1379   -4.7790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8524   -5.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5668   -3.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524   -6.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -3.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524   -2.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -5.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379   -2.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  6  9  1  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
  3  4  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  6  0  0  0
  8  7  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
 13 12  1  6  0  0  0
 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  6  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 16 22  1  1  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00906

> <DATABASE_NAME>
YMDB

> <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_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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.393795156229878

> <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>
sucrose

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00906

> <GENERIC_NAME>
Sucrose

> <SYNONYMS>
(+)-Sucrose; b -D-Fructofuranosyl a-D-glucopyranoside; D-(+)-Saccharose; D-(+)-Sucrose; D-Sucrose; Saccharose; Saccharum; Sucrose; Sugar; Table sugar; White sugar

$$$$