Molecule FYI-1002338

A

Molecule Summary:

ID: FYI-1002338
Names:
InChIKey: HQYXFOZGFYIVOC-UHFFFAOYSA-N
SMILES: O=C(Nc1ccc(F)cc1)NC3CCN(c2cn(=O)ccc2N(=O)=O)C3

Received at FYIcenter.com on: 2023-02-28

Molecule ID: FYI-1002338 Edit

Molecule Structure InChIKey: HQYXFOZGFYIVOC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ccc(F)cc1)NC3CCN(c2cn(=O)ccc2N(=O)=O)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002338
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.9263    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    3.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3570    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    2.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340    0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3187    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 12  1  0  0  0  0
 19 10  2  0  0  0  0
 20  8  1  0  0  0  0
 20  5  1  0  0  0  0
 21  4  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 21  1  0  0  0  0
 26 25  2  0  0  0  0
 26  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002338-3D
FYIcenter.com

 42 44  0  0  1  0  0  0  0  0999 V2000
    2.8125    0.7776    0.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -0.1774    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.4770    0.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    0.2613    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    1.5514    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877    2.2039    1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    1.5667    2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201    2.1903    2.6957 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    0.2892    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -0.3624    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -1.1476   -0.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -1.0684   -0.6023 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9266   -0.1614   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   -1.0893   -2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251   -2.3936   -2.3671 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275   -3.3482   -3.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -3.1096   -4.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657   -3.9741   -5.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012   -3.6734   -6.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262   -5.1547   -4.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555   -5.4849   -3.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108   -4.5900   -2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608   -5.0722   -1.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -5.5332   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141   -5.0560   -0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -2.4243   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.4077   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    2.0810    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    3.2062    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -0.1922    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5094   -1.6696   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.7017    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2744    0.6943   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618   -0.6686   -3.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662   -1.1910   -3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406   -2.2326   -5.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825   -5.7600   -5.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -6.4298   -3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281   -2.5241   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -3.2369   -0.6889 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 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-04, 942👍, 0💬