Compound 157
  CheckMol                        TMF02:r0:m0
MF=C33H35FN2O5 MW=558.65
 41 44  0  4  1               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    1.0164   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.7800    2.4936   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5173    0.5673   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.8791    3.5100   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.6163    1.5836   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.2973    3.0609   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.3963    4.0772   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.2309    5.5781   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    5.8500    3.7818   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.5900    6.2045   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9191    6.3345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    2.4227   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.5945    5.0936   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.8854    7.6818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    5.5900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    1.2173   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.9299    2.2809   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.0718    5.2591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    8.1545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    8.6981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    6.3463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -0.1418   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.5327    0.9218   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.6745    6.6418   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463    4.0536   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836    7.8590   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.6018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345   -0.2836   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.4236    4.2191   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3282    6.3581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981    3.0136   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.0263    5.6018   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3400    7.8709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    5.6136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7754    3.1791   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   12.5036    5.7672   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9518    6.3700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3781    4.5618   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.2636    5.6254   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636    7.8827   -0.0000 O   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 01  0  1  0  0
  8 10 02  0  1  0  0
  9 11 01  0  1  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14 01  0  1  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17 02  0  1  0  0
 13 18 01  0  1  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23 01  0  1  0  0
 18 24 02  0  1  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 23 29 02  0  1  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32 02  0  1  0  0
 30 33 01  0  1  0  0
 31 34  1  6  0  0  0
 31 35  1  0  0  0  0
 32 36 01  0  1  0  0
 33 37 02  0  1  0  0
 35 38  1  0  0  0  0
 36 39 02  0  1  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
  6  7 01  0  1  0  0
 11 14 02  0  1  0  0
 24 29 01  0  1  0  0
 37 39 01  0  1  0  0
M  END

2D Structure

Atorvastatin

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Chemical Name - Atorvastatin
Mol Weight - 558.648
Smiles - CC(C)c1c(C(Nc2ccccc2)=O)c(-c2ccccc2)c(-c(cc2)ccc2F)n1CC[C@H](C[C@H](CC(O)=O)O)O

Property Name	Property Value
Mol Name	Atorvastatin
Molweight	558.648
Monoisotopic Mass	558.253001
Clogp	5.6217
Clogs	-6.92
H Acceptors	7
H Donors	4
Total Surface Area	431.16
Relative Psa	0.19415
Polar Surface Area	111.79
Druglikeness	4.4511
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.41463
Molecular Flexibility	0.45035
Molecular Complexity	0.95969
Fragments	1
Non H Atoms	41
Non Ch Atoms	8
Electronegative Atoms	8
Stereo Centers	2
Rotatable Bonds	12
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	23
Sp3 Atoms	12
Symmetric Atoms	7
Amides	1
Aromatic Nitrogens	1
Acidic Oxygens	1
Smiles	CC(C)c1c(C(Nc2ccccc2)=O)c(-c2ccccc2)c(-c(cc2)ccc2F)n1CC[C@H](C[C@H](CC(O)=O)O)O
InChIKey	InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,4
InChI	XUKUURHRXDUEBC-KAYWLYCHSA-N

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1 — Atorvastatin | 2 — Atorvastatin