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Compound 43
  CheckMol                        TMF02:r0:m0
MF=C12H17ClN4OS MW=300.81
 19 19  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    2.5433   -0.0000 S   0 00  0  0  0  0  0  0  0  0  0  0
   -4.5803    2.1901   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3314    1.2834   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6980    0.7065   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.7460    3.1673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    0.1413   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.9815   -0.0706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    4.6509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -1.3070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    5.6282   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -2.3314   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6972   -3.7796   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4987   -1.9075   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.7922   -4.8040   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2725   -4.1800   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937   -2.9319   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -6.2405   -4.3801   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.3355   -5.4045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3 01  0  1  0  0
  2  4 01  0  1  0  0
  3  5 02  0  1  0  0
  3  6  1  0  0  0  0
  4  7 02  0  1  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13 02  0  1  0  0
 12 14 01  0  1  0  0
 13 15 01  0  1  0  0
 13 16  1  0  0  0  0
 14 17 02  0  1  0  0
 15 18 02  0  1  0  0
 18 19  1  0  0  0  0
  5  7 01  0  1  0  0
 17 18 01  0  1  0  0
M  CHG  1   1  -1
M  CHG  1   7   1
M  END

Thiamine

₹ 0.00 0.00

Chemical Name - Thiamine
Mol Weight - 265.36
Smiles - Cc1c(CCO)sc[n+]1Cc1c(N)nc(C)nc1.[Cl-]

Property Name	Property Value
Mol Name	Thiamine
Molweight	265.36
Monoisotopic Mass	265.112306
Clogp	-3.472
Clogs	-0.761
H Acceptors	5
H Donors	2
Total Surface Area	204.45
Relative Psa	0.35916
Polar Surface Area	104.15
Druglikeness	-1.6468
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.66667
Molecular Flexibility	0.50675
Molecular Complexity	0.71194
Fragments	2
Non H Atoms	18
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	6
Aromatic Nitrogens	3
Smiles	Cc1c(CCO)sc[n+]1Cc1c(N)nc(C)nc1.[Cl-]
InChIKey	InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
InChI	MYVIATVLJGTBFV-UHFFFAOYSA-M

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Thiamine