Molecule FYI-1004180

A

Molecule Summary:

ID: FYI-1004180
Names:
InChIKey: PXIJPTJWEUFJKI-UHFFFAOYSA-N
SMILES: O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1F)c2ccccc2C(F)(F)F)NC3CCCCC3

Received at FYIcenter.com on: 2023-08-21

Molecule ID: FYI-1004180 Edit

Molecule Structure InChIKey: PXIJPTJWEUFJKI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1F)c2ccccc2C(F)(F)F)NC3CCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004180
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
    3.6374    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16 11  1  0  0  0  0
 17 16  2  0  0  0  0
 17  7  1  0  0  0  0
 18  5  2  0  0  0  0
 19  4  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 29  2  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 35 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004180-3D
FYIcenter.com

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.6903    1.5645   -2.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    0.9149   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.1414    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    2.2512    0.7679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    2.2341    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    3.1553    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    1.0354   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    1.0853   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    1.2752   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.2359   -1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    1.0328   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7004    0.9461   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    0.6161   -2.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919    1.2900   -0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9413    1.3715   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    0.8677    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    0.8954    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.6899    1.8635 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    3.3987    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    4.0722    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    5.3311    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    5.9333    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    5.2433    2.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    3.9557    2.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    3.2259    3.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    1.9056    3.3244 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    3.2257    4.8413 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    3.7962    3.7717 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -0.1514   -1.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742   -0.6469   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580   -2.1347   -2.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -2.7048   -3.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -1.8758   -4.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   -0.4121   -4.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    0.1747   -3.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    1.2532    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932    0.2134    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    0.1208    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.9694   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    1.4359   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    1.3533   -3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    1.8770    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8793    1.0899   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    0.6721    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    3.6711   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    5.8623    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    6.9344    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    5.7076    3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -0.5180   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.5486   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -2.7245   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.2634   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -2.7360   -4.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551   -3.7391   -3.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580   -2.2762   -5.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4418   -1.9543   -3.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613   -0.3266   -5.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    0.1677   -4.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276    1.2080   -3.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496    0.2219   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 35  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 2741👍, 0💬