Molecule FYI-1005833

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A

Molecule Summary:

ID: FYI-1005833
Names:
InChIKey: CHUHFNAZNVVRAW-UHFFFAOYSA-N
SMILES: O=C(CNC(=O)c1ccc(Cl)cc1)NCc2ccccn2

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005833 Edit

Molecule Structure InChIKey: CHUHFNAZNVVRAW-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CNC(=O)c1ccc(Cl)cc1)NCc2ccccn2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005833
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   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  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005833-3D
FYIcenter.com

 35 36  0     0  0  0  0  0  0999 V2000
   -6.8737    1.3740   -0.8896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0193   -1.5495   -1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    0.1616    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134   -1.8652    0.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -1.7331    0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    0.7776   -1.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213   -1.5067   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -2.3301    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -1.8562   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -0.0487   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -0.0445    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -0.5156    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.3553    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    0.7848    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -0.4521   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.2264    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -0.0103   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    1.7121    0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214    0.8289   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    2.0891   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    2.6022   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -1.7519   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -2.1315   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -2.0726    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -3.4164    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -2.1336    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -2.2742   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -0.3473    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    1.0992    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -1.0747   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    1.8791    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -0.3216   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    2.0754    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    2.7415   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.6640    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
$$$$

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2023-11-23, 826👍, 0💬