Mrv0541 02231218532D          

 23 24  0  0  1  0            999 V2000
    0.8972    0.5293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8972    1.3543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1822    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.1203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6052    1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -0.2957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3237    0.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6052   -0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    1.3543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4469    1.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -1.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0352    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -0.2957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2546   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -1.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6778    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -2.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -1.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -0.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  4  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  2  0  0  0  0
 19 22  1  1  0  0  0
 20 23  1  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001030

> <DATABASE_NAME>
bmdb

> <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(=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O11/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/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11?,12+/m1/s1

> <INCHI_KEY>
HKKHTABTHSUDBP-ILXILVFVSA-N

> <FORMULA>
C12H20O11

> <MOLECULAR_WEIGHT>
340.2806

> <EXACT_MASS>
340.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.870357901790232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-4.088198689333334

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.544518099217159

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.971756120723299

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813738370525877

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
67.57000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ketolactose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001030

> <GENERIC_NAME>
3'-Ketolactose

> <SYNONYMS>
3'-dehydro-beta-D-galactosyl-beta-D-glucopyranoside; 3'-dehydro-beta-delta-galactosyl-beta-delta-glucopyranoside; 3'-ketolactose

$$$$