Molecule FYI-1002061

A

Molecule Summary:

ID: FYI-1002061
Names: ATORVASTATIN;
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-N
SMILES: CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4

Received at FYIcenter.com on: 2023-01-24

Molecule ID: FYI-1002061 Edit

Molecule Names: ATORVASTATIN;

Molecule Structure InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-N

Molecule Structure SMILES String: CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002061
FYIcenter.com

 76 79  0     1  0  0  0  0  0999 V2000
   10.1755   -4.8965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133   -1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2578    1.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -0.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8565    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6755    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -0.2576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9781    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0932    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4944    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9356   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    0.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2633    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6787    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1435   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6298   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0945   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4443    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8377   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0376    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4388    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6254    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0266    3.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -0.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -1.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7043    1.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608    0.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    0.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -0.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    0.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870    0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284    1.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580    0.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608    2.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466    2.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9280    2.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878   -0.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    1.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    1.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -1.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5498    0.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6827   -2.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2399    2.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -1.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0905    0.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2234   -2.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4273   -1.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4210    4.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6910    2.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3732    5.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6432    3.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9843    5.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
 16  2  1  1  0  0  0
  2 61  1  0  0  0  0
 22  3  1  1  0  0  0
  3 67  1  0  0  0  0
  4 23  2  0  0  0  0
  5 35  1  0  0  0  0
  5 73  1  0  0  0  0
  6 35  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 34  1  0  0  0  0
  8 64  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 24 35  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 29  1  0  0  0  0
 25 59  1  0  0  0  0
 26 30  2  0  0  0  0
 26 60  1  0  0  0  0
 27 31  1  0  0  0  0
 27 62  1  0  0  0  0
 28 32  2  0  0  0  0
 28 63  1  0  0  0  0
 29 33  2  0  0  0  0
 29 65  1  0  0  0  0
 30 33  1  0  0  0  0
 30 66  1  0  0  0  0
 31 36  2  0  0  0  0
 31 68  1  0  0  0  0
 32 36  1  0  0  0  0
 32 69  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 36 70  1  0  0  0  0
 37 39  1  0  0  0  0
 37 71  1  0  0  0  0
 38 40  2  0  0  0  0
 38 72  1  0  0  0  0
 39 41  2  0  0  0  0
 39 74  1  0  0  0  0
 40 41  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002061-3D
FYIcenter.com

 76 79  0     1  0  0  0  0  0999 V2000
    4.2325    4.8495   -0.2414 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -2.4373    3.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234   -0.9362   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -0.0236    1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513   -3.8220   -3.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344   -1.5960   -3.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    0.0758    1.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.1575   -0.3628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -0.6250    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -0.3344    2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    1.2100    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -1.9004    2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -1.2165    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    0.0728    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    1.2338    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -1.7120    1.8781 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5791   -2.6487    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    2.1553    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -3.0999    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -1.8320    3.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    2.2833   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -2.1044   -0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1792   -0.3427    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126   -3.1249   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    2.0028   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    3.2178    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    3.4003    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    2.1847   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    2.9131   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    4.1280    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    4.4186   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    3.2032   -2.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    3.9758    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -1.7492   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   -2.7456   -2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    4.3200   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -1.5489    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392   -2.5312   -1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333   -2.1307   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471   -3.1129   -2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0940   -2.9125   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.5731    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.8002    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -2.1843    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -2.0869    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -0.6643    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -0.8508    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -2.9413    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -3.5780    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -3.1286    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -4.0399    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -3.0713    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -2.7437    4.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -0.9798    4.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -1.7380    3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -1.8000   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506   -3.2027   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309   -4.1061   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    1.1817   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    3.3503    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -2.6972    3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    3.4925    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.3204   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -1.3612   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    2.7948   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    4.9554    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -0.2436    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    5.2883   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    3.1265   -3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    5.1128   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.9592    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528   -2.6952   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -3.5647   -4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9272   -1.9757    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -3.7218   -3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0344   -3.3656   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 16  1  0  0  0  0
  2 61  1  0  0  0  0
  3 22  1  0  0  0  0
  3 67  1  0  0  0  0
  4 23  2  0  0  0  0
  5 35  1  0  0  0  0
  5 73  1  0  0  0  0
  6 35  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 34  1  0  0  0  0
  8 64  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 24 35  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 29  1  0  0  0  0
 25 59  1  0  0  0  0
 26 30  2  0  0  0  0
 26 60  1  0  0  0  0
 27 31  1  0  0  0  0
 27 62  1  0  0  0  0
 28 32  2  0  0  0  0
 28 63  1  0  0  0  0
 29 33  2  0  0  0  0
 29 65  1  0  0  0  0
 30 33  1  0  0  0  0
 30 66  1  0  0  0  0
 31 36  2  0  0  0  0
 31 68  1  0  0  0  0
 32 36  1  0  0  0  0
 32 69  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 36 70  1  0  0  0  0
 37 39  1  0  0  0  0
 37 71  1  0  0  0  0
 38 40  2  0  0  0  0
 38 72  1  0  0  0  0
 39 41  2  0  0  0  0
 39 74  1  0  0  0  0
 40 41  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-05, 2395👍, 0💬