Compound 90
  CheckMol                        TMF02:r0:m0
MF=C20H21FN6O5 MW=444.42
 32 34  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    0.7531   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3180    2.2594   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6241    3.0125   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.7649   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9303    2.2711   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2365    3.0242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427    2.2829   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8489    3.0360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8607    4.5422   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1551    2.2947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4613    3.0478   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1668    0.8120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7675    2.3182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8842    0.0824   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4730    0.0824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7792    0.8355   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0736    3.0713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4848   -1.4003   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0854    0.0941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3798    2.3417   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3441    4.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8268    4.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6860    3.0948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6978    4.6011   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9922    2.3653   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -18.3690    2.9889   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
  -17.1569    0.8943   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  -19.3810    1.8946   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -18.6279    0.6001   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  -20.8755    2.0593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  1  0  0
 12 14  1  0  1  0  0
 13 15  2  0  1  0  0
 14 16  2  0  0  0  0
 14 17  1  0  1  0  0
 15 18  1  0  1  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28 01  0  1  0  0
 27 29 02  0  1  0  0
 28 30 01  0  1  0  0
 29 31 01  0  1  0  0
 30 32  1  0  0  0  0
  6  7 01  0  1  0  0
 17 18  1  0  1  0  0
 30 31 02  0  1  0  0
M  END

2D Structure

Raltegravir

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Chemical Name - Raltegravir
Mol Weight - 444.422
Smiles - CC(C)(C(N(C)C(C1=O)=O)=N/C1=C(/NCc(cc1)ccc1F)O)NC(c1nnc(C)o1)=O

Property Name	Property Value
Mol Name	Raltegravir
Molweight	444.422
Monoisotopic Mass	444.155747
Clogp	-0.5271
Clogs	-3.16
H Acceptors	11
H Donors	3
Total Surface Area	325
Relative Psa	0.38846
Polar Surface Area	150.02
Druglikeness	2.6563
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5625
Molecular Flexibility	0.45771
Molecular Complexity	0.88017
Fragments	1
Non H Atoms	32
Non Ch Atoms	12
Electronegative Atoms	12
Rotatable Bonds	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	7
Symmetric Atoms	3
Amides	2
Aromatic Nitrogens	2
Basic Nitrogens	1
Smiles	CC(C)(C(N(C)C(C1=O)=O)=N/C1=C(/NCc(cc1)ccc1F)O)NC(c1nnc(C)o1)=O
InChIKey
InChI	C20H21N6O5F

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1 — Raltegravir | 2 — Raltegravir