Compound 24
  CheckMol                        TMF02:r0:m0
MF=C12H24N2O4 MW=260.33
 18 17  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -2.2383   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -2.2383   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -1.4803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -1.4803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -2.2264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    0.0355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -2.2264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515   -1.4685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -3.7186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515   -2.9725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -2.2146   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -4.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332   -1.4566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -5.9450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    0.0592   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -2.2027   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END

2D Structure

Carisoprodol

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Chemical Name - Carisoprodol
Mol Weight - 260.333
Smiles - CCCC(C)(COC(N)=O)COC(NC(C)C)=O

Property Name	Property Value
Mol Name	Carisoprodol
Molweight	260.333
Monoisotopic Mass	260.173608
Clogp	2.1124
Clogs	-3.057
H Acceptors	6
H Donors	2
Total Surface Area	215.97
Relative Psa	0.33713
Polar Surface Area	90.65
Druglikeness	-6.8496
Mutagenic	none
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.61111
Molecular Flexibility	0.65589
Molecular Complexity	0.56169
Fragments	1
Non H Atoms	18
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	1
Rotatable Bonds	9
Sp3 Atoms	12
Symmetric Atoms	1
Amides	2
Smiles	CCCC(C)(COC(N)=O)COC(NC(C)C)=O
InChIKey
InChI	C12H24N2O4

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