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Compound 36
  CheckMol                        TMF02:r0:m0
MF=C6H10O6 MW=178.14
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973   -0.7498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    0.0119   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -2.2495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -0.7379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -2.9874   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -2.9874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -2.2376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893    0.0238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -4.4871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -2.9874   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.7141   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  1  0  1  0  0
  4  6  1  0  0  0  0
  4  7  1  0  1  0  0
  5  8  1  0  1  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7  8  1  0  1  0  0
M  END

Glucono-Delta-Lactone

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Chemical Name - Glucono-Delta-Lactone
Mol Weight - 178.139
Smiles - OCC(C(C(C1O)O)O)OC1=O

Property Name	Property Value
Mol Name	Glucono-Delta-Lactone
Molweight	178.139
Monoisotopic Mass	178.04774
Clogp	-2.8365
Clogs	0.083
H Acceptors	6
H Donors	4
Total Surface Area	116.91
Relative Psa	0.64528
Polar Surface Area	107.22
Druglikeness	-6.769
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.58333
Molecular Flexibility	0.4318
Molecular Complexity	0.74811
Fragments	1
Non H Atoms	12
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	4
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Sp3 Atoms	10
Smiles	OCC(C(C(C1O)O)O)OC1=O
InChIKey	InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2
InChI	PHOQVHQSTUBQQK-UHFFFAOYSA-N

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Glucono-Delta-Lactone