Compound 89
  CheckMol                        TMF02:r0:m0
MF=C15H22FN3O6 MW=359.36
 25 26  0  2  1               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    0.7675   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3224    2.2788   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6213    0.0354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6331    3.0463   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0345   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    0.7911   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9437    2.3143   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2516    2.2906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    0.0590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543    3.0817   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    0.8029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    3.0463   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240    0.6848   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078   -1.4169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    2.3025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6394   -0.4133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097   -2.4087   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8838   -1.7121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126    3.0581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1390   -0.2480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5095   -3.0699   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.3143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    3.0699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9737    2.3261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 01  0  1  0  0
  2  4 02  0  1  0  0
  3  5 02  0  1  0  0
  3  6  1  0  0  0  0
  4  7 01  0  1  0  0
  5  8 01  0  1  0  0
  6  9  1  0  0  0  0
 10  7  1  1  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  1  0  0
 10 15  1  0  1  0  0
 13 16  1  0  0  0  0
 14 17  1  0  1  0  0
 15 18  1  6  0  0  0
 15 19  1  0  1  0  0
 16 20  1  0  0  0  0
 17 21  1  1  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8 01  0  1  0  0
 17 19  1  0  1  0  0
M  END

2D Structure

Capecitabine

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Chemical Name - Capecitabine
Mol Weight - 359.353
Smiles - CCCCCOC(NC(C(F)=CN1[C@@H]([C@@H]2O)O[C@H](C)[C@H]2O)=NC1=O)=O

Property Name	Property Value
Mol Name	Capecitabine
Molweight	359.353
Monoisotopic Mass	359.149265
Clogp	0.4743
Clogs	-3.374
H Acceptors	9
H Donors	3
Total Surface Area	260.05
Relative Psa	0.37993
Polar Surface Area	120.69
Druglikeness	-21.328
Mutagenic	high
Tumorigenic	none
Reproductive Effective	low
Irritant	low
Shape Index	0.64
Molecular Flexibility	0.41186
Molecular Complexity	0.8512
Fragments	1
Non H Atoms	25
Non Ch Atoms	10
Electronegative Atoms	10
Stereo Centers	4
Rotatable Bonds	6
Rings Closures	2
Small Rings	2
Sp3 Atoms	14
Amides	2
Basic Nitrogens	1
Smiles	CCCCCOC(NC(C(F)=CN1[C@@H]([C@@H]2O)O[C@H](C)[C@H]2O)=NC1=O)=O
InChIKey	InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11+,13+/m0/s1
InChI	GAGWJHPBXLXJQN-MVVXRAEJSA-N

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1 — Capecitabine | 2 — Capecitabine