Compound 131
  CheckMol                        TMF02:r0:m0
MF=C19H23N4O6PS MW=466.45
 31 32  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.7344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    0.0355   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.2270   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2793    2.2744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    2.2744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -2.9614   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0355   -2.9614   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5705    1.5399   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    3.7906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    1.5399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -4.4540   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0474   -4.4540   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5587    0.0474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617    2.2981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    2.2981   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   -5.1884   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8498   -0.6989   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529    1.5636   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2713    1.5636   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440    2.3336   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1410    0.0711   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.0294    2.8785   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    0.2725   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5862    0.8292   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7352    1.5992   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    6.4322    3.8498   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322   -0.6634   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    7.7234    0.1066   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0146   -0.6397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8 02  0  1  0  0
  5  9 01  0  1  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13 01  0  1  0  0
  9 14 02  0  1  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18 02  0  1  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22 02  0  1  0  0
 20 23 01  0  1  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27 01  0  1  0  0
 22 28  1  0  0  0  0
 23 29 02  0  1  0  0
 27 30 02  0  1  0  0
 30 31  1  0  0  0  0
 14 18 01  0  1  0  0
 29 30 01  0  1  0  0
M  END

2D Structure

Benfotiamine

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Chemical Name - Benfotiamine
Mol Weight - 466.454
Smiles - C/C(/N(Cc1c(N)nc(C)nc1)C=O)=C(CCOP(O)(O)=O)/SC(c1ccccc1)=O

Property Name	Property Value
Mol Name	Benfotiamine
Molweight	466.454
Monoisotopic Mass	466.107593
Clogp	-1.3257
Clogs	-2.513
H Acceptors	10
H Donors	3
Total Surface Area	339.33
Relative Psa	0.40536
Polar Surface Area	191.05
Druglikeness	-14.05
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.48387
Molecular Flexibility	0.57409
Molecular Complexity	0.76657
Fragments	1
Non H Atoms	31
Non Ch Atoms	12
Electronegative Atoms	12
Rotatable Bonds	10
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	10
Symmetric Atoms	3
Amides	1
Aromatic Nitrogens	2
Acidic Oxygens	2
Smiles	C/C(/N(Cc1c(N)nc(C)nc1)C=O)=C(CCOP(O)(O)=O)/SC(c1ccccc1)=O
InChIKey	InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)
InChI	BTNNPSLJPBRMLZ-UHFFFAOYSA-N

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1 — Benfotiamine | 2 — Benfotiamine