Molecule FYI-1005899

A

Molecule Summary:

ID: FYI-1005899
Names:
InChIKey: CTESMGPXHYEQFM-UHFFFAOYSA-N
SMILES: N=C(C1=Cc4c(C1)ncn(Cc3nc2cc(F)ccc2[nH]3)c4=O)c5cncc(F)c5

Received at FYIcenter.com on: 2023-11-19

Molecule ID: FYI-1005899 Edit

Molecule Structure InChIKey: CTESMGPXHYEQFM-UHFFFAOYSA-N

Molecule Structure SMILES String: N=C(C1=Cc4c(C1)ncn(Cc3nc2cc(F)ccc2[nH]3)c4=O)c5cncc(F)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005899
FYIcenter.com

 30 34  0  0  0  0  0  0  0  0999 V2000
   14.8198    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1198    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7198    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8971    4.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8971    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    2.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    4.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    4.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    2.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1198    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8198    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9198    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3198    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2198    2.4249    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
 21 20  1  0  0  0  0
 21 12  1  0  0  0  0
 22 10  1  0  0  0  0
 22  5  1  0  0  0  0
 23 22  2  0  0  0  0
 24  2  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 30 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005899-3D
FYIcenter.com

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.8290    0.6300    0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -0.0266    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -0.9802   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -1.2203   -2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -2.2378   -2.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -2.6157   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429   -1.8319   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -3.5803   -1.7153 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478   -4.1339   -2.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -3.8164   -4.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -4.5937   -5.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -4.4569   -5.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556   -5.2405   -5.5418 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   -4.6450   -6.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830   -5.0165   -6.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6893   -4.1524   -6.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9947   -4.4555   -6.7711 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2797   -2.9747   -7.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9265   -2.6246   -7.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361   -3.4852   -6.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -3.4417   -6.6429 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -2.9110   -3.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -2.6840   -4.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2350    1.4308    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3182   -1.8522   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
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 22 23  2  0  0  0  0
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 27 43  1  0  0  0  0
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 30 44  1  0  0  0  0
M  END
$$$$

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2023-11-25, 382👍, 0💬