Molecule FYI-1004516

A

Molecule Summary:

ID: FYI-1004516
Names:
InChIKey: DLUHEOPSVFFUDD-UHFFFAOYSA-N
SMILES: NCC4=NC3C(NC(=O)c1cc(F)cc2[nH]ccc12)=CC=CC3N4

Received at FYIcenter.com on: 2023-09-12

Molecule ID: FYI-1004516 Edit

Molecule Structure InChIKey: DLUHEOPSVFFUDD-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC4=NC3C(NC(=O)c1cc(F)cc2[nH]ccc12)=CC=CC3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004516
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.8038   10.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038    9.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    7.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343    6.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    0.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961    7.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  1  0  0  0  0
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 13 12  2  0  0  0  0
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 19  6  2  0  0  0  0
 20 19  1  0  0  0  0
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 22 21  1  0  0  0  0
 22  5  1  0  0  0  0
 23 22  1  0  0  0  0
 23  3  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004516-3D
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
    4.0657    0.1686   -1.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.5778   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -0.9235    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -2.1460    1.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.7124    2.8940 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8880   -2.5473    4.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -3.9350    4.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -4.7587    5.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -4.3785    6.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -6.2355    5.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -6.8011    4.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   -8.1882    4.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234   -8.7115    3.2206 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939   -9.0515    4.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947   -8.4745    5.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -9.0728    6.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -8.1200    7.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -6.8892    6.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -7.0889    5.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -1.7878    5.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.3225    5.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    0.3483    4.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -0.4516    2.9781 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3226    0.1227    1.7098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.6093   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -0.5039   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -1.4590   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.0910   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -1.4015    2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -4.3523    3.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -6.1882    3.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280  -10.1261    4.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859  -10.0698    6.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -8.3958    8.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -5.9302    7.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -2.1978    6.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.1946    6.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    1.4291    4.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.6601    3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    0.6880    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
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 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1325👍, 0💬