Compound 59
  CheckMol                        TMF02:r0:m0
MF=C12H17N5O4 MW=295.30
 21 22  0  4  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.3943   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.6169   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.3281    2.5777   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6363    3.0113   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.8044    2.6949   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.2461    3.9721   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.7341    4.1947   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1244    3.2339   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    4.1595   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.8905    4.9446   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.7733    6.4444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038    7.2411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    7.4169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    6.6904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    8.7057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    8.8112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248    9.8657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   10.0884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    9.6197   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    5.3430   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6 01  0  1  0  0
  4  7 02  0  2  0  0
  5  8 01  0  1  0  0
  5  9  1  0  0  0  0
  6 10 02  0  1  0  0
  7 11 01  0  1  0  0
 11 12  1  0  0  0  0
 12 13  1  0  1  0  0
 12 14  1  0  1  0  0
 13 15  2  0  0  0  0
 13 16  1  0  1  0  0
 14 17  1  0  1  0  0
 16 18  1  6  0  0  0
 17 19  1  1  0  0  0
 18 20  1  0  0  0  0
  7  8 01  0  1  0  0
 10 11 01  0  1  0  0
 16 17  1  0  1  0  0
M  END

2D Structure

Entecavir

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Chemical Name - Entecavir
Mol Weight - 277.283
Smiles - C=C([C@H](CO)[C@H](C1)O)C1n1c(NC(N)=NC2=O)c2nc1.O

Property Name	Property Value
Mol Name	Entecavir
Molweight	277.283
Monoisotopic Mass	277.11749
Clogp	-1.0456
Clogs	-1.533
H Acceptors	8
H Donors	4
Total Surface Area	195.39
Relative Psa	0.48784
Polar Surface Area	125.76
Druglikeness	1.6555
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.27216
Molecular Complexity	0.86187
Fragments	2
Non H Atoms	20
Non Ch Atoms	8
Electronegative Atoms	8
Stereo Centers	3
Rotatable Bonds	2
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	5
Sp3 Atoms	7
Aromatic Nitrogens	2
Basic Nitrogens	2
Smiles	C=C([C@H](CO)[C@H](C1)O)C1n1c(NC(N)=NC2=O)c2nc1.O
InChIKey	InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7?,8-;/m1./s1
InChI	YXPVEXCTPGULBZ-MZLLXOAPSA-N

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1 — Entecavir | 2 — Entecavir