Molecule FYI-1002539

A

Molecule Summary:

ID: FYI-1002539
Names:
InChIKey: UTOCLGWSZSUBCR-UHFFFAOYSA-N
SMILES: Cc3ccnc(NC(=O)c1ccccc1NC(=O)c2ccc(Cl)cc2Cl)c3

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002539 Edit

Molecule Structure InChIKey: UTOCLGWSZSUBCR-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccnc(NC(=O)c1ccccc1NC(=O)c2ccc(Cl)cc2Cl)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002539
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   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
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    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
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    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
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002539-3D
FYIcenter.com

 42 44  0     0  0  0  0  0  0999 V2000
    1.3112   -0.9624    2.0631 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -4.3365   -0.4091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    0.8014   -1.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    2.0629    0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    1.2995   -0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    0.4952    0.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.2155    1.6633 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    2.4693   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    2.4354   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    1.1841   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    3.6835    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    3.6157   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -0.2166    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    1.1660    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -0.7440    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    4.8637    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    4.8298   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -2.5856   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -1.3691   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -1.2259    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -0.4362   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541   -3.1178    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -3.3161   -2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -2.5081    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931   -1.7183   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -2.4001    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -2.7543   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    0.4433   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    3.8014    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    3.6028   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    0.9159    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    5.8101    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    5.7489   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -1.0133   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.3632   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837   -4.0633    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628   -2.7695   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -3.4299   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -4.3207   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -3.3176    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580   -1.8957   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -2.7717    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
$$$$

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2023-04-13, 2223👍, 0💬