
  Mrv0541 02231218222D          

 23 24  0  0  1  0            999 V2000
   13.1648  -12.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7358  -12.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4502  -10.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5937  -11.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648  -14.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7358  -14.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3068  -14.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5937   -9.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648   -9.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0213  -11.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923  -12.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648  -11.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4502  -12.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8792  -11.1290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4502  -13.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4502  -11.1290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7358  -14.0165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0213  -13.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0213  -12.7790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8792  -10.3040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1648   -9.8915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7358  -11.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3068  -12.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 13  1  1  1  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
 14  4  1  1  0  0  0
 15  5  1  6  0  0  0
 17  6  1  1  0  0  0
 18  7  1  1  0  0  0
 20  8  1  6  0  0  0
 21  9  1  6  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 22  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  1  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000076

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](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-XLOQQCSPSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.96187452442901

> <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,6S)-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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.173689317234608

> <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>
α-lactose

> <JCHEM_VEBER_RULE>
0

$$$$
