Compound 128
  CheckMol                        TMF02:r0:m0
MF=C20H26F3N3O4 MW=429.44
 30 33  0 10  1               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -0.2518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -1.7067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   -0.5036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    1.2310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.7626   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    2.2103   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -0.6715   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6380   -0.9512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1416   -2.3501   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6312    0.1958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5824   -2.7698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882   -3.5672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1140   -0.0839   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1695    1.6087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7995   -1.8605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6244   -4.2526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1975   -4.7562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7147   -4.9241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6032    2.7278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608    1.5947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3446    2.4760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0165   -0.9512   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0856    4.5184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572    3.1335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8830    3.9729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6100    5.8054   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748    4.4065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2607    5.3438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364    3.8330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  1  0  0
 13 10  1  1  1  0  0
 11 14  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  1  0  0  0
 12 17  1  0  1  0  0
 13 18  1  0  2  0  0
 13 19  1  0  1  0  0
 15 20  1  0  4  0  0
 15 21  1  0  4  0  0
 15 22  1  0  4  0  0
 16 23  3  0  0  0  0
 20 24  1  0  4  0  0
 21 25  1  0  4  0  0
 22 26  1  0  4  0  0
 24 27  1  0  0  0  0
 24 28  1  0  4  0  0
 24 29  1  0  4  0  0
 25 30  1  0  4  0  0
 18 17  1  1  1  0  0
 18 19  1  0  1  0  0
 25 28  1  0  4  0  0
 26 29  1  0  4  0  0
 26 30  1  0  4  0  0
M  END

2D Structure

Saxagliptin

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Chemical Name - Saxagliptin
Mol Weight - 315.415
Smiles - N[C@@H](C(CC(C1)C2)(CC1C1)CC12O)C(N([C@@H](C1)[C@@H]1C1)[C@@H]1C#N)=O.OC(C(F)(F)F)=O

Property Name	Property Value
Mol Name	Saxagliptin
Molweight	315.415
Monoisotopic Mass	315.194677
Clogp	0.3497
Clogs	-3.307
H Acceptors	5
H Donors	2
Total Surface Area	216.53
Relative Psa	0.27026
Polar Surface Area	90.35
Druglikeness	-2.4644
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.43478
Molecular Flexibility	0.35196
Molecular Complexity	0.83313
Fragments	2
Non H Atoms	23
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	6
Rotatable Bonds	2
Rings Closures	5
Small Rings	7
Sp3 Atoms	18
Symmetric Atoms	3
Amides	1
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	N[C@@H](C(CC(C1)C2)(CC1C1)CC12O)C(N([C@@H](C1)[C@@H]1C1)[C@@H]1C#N)=O.OC(C(F)(F)F)=O
InChIKey	InChI=1S/C18H25N3O2.C2HF3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;3-2(4,5)1(6)7/h10-15,23H,1-7,9,20H2;(H,6,7)/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1
InChI	KVBUVKKLNZGQEE-NHKADLRUSA-N

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1 — Saxagliptin | 2 — Saxagliptin