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Compound 54
  CheckMol                        TMF02:r0:m0
MF=C12H24O11 MW=344.32
 23 23  0  1  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -0.7474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -0.7355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    0.0119   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -2.2422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -2.2303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    0.0356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793   -0.7237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -2.9896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -2.9777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -2.9658   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -0.6999   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    0.0356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -4.4725   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    1.5541   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655   -0.6999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537   -2.1947   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7586    0.0593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468    1.5778   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -0.6762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0399   -2.1710   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448    0.0830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6380   -0.6525   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  1  0  0
  1  3  1  0  1  0  0
  2  4  1  6  0  0  0
  2  5  1  0  1  0  0
  3  6  1  0  1  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  1  0  0
  6 11  1  6  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  1  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 10  1  0  1  0  0
M  END

Isomalt

₹ 0.00 0.00

Chemical Name - Isomalt
Mol Weight - 344.312
Smiles - OCC([C@H]([C@@H]([C@@H](CO[C@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@H]1O)O)O)O)O

Property Name	Property Value
Mol Name	Isomalt
Molweight	344.312
Monoisotopic Mass	344.131865
Clogp	-4.9829
Clogs	0.846
H Acceptors	11
H Donors	9
Total Surface Area	230.93
Relative Psa	0.59715
Polar Surface Area	200.53
Druglikeness	-6.9346
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.56522
Molecular Flexibility	0.60256
Molecular Complexity	0.77811
Fragments	1
Non H Atoms	23
Non Ch Atoms	11
Electronegative Atoms	11
Stereo Centers	9
Rotatable Bonds	8
Rings Closures	1
Small Rings	1
Sp3 Atoms	23
Smiles	OCC([C@H]([C@@H]([C@@H](CO[C@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@H]1O)O)O)O)O
InChIKey	InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9+,10-,11-,12+/m1/s1
InChI	SERLAGPUMNYUCK-HLXDJBCUSA-N

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Isomalt