Molecule FYI-1009011

A

Molecule Summary:

ID: FYI-1009011
Names:
InChIKey: IBORCYYLTJHDOD-UHFFFAOYSA-N
SMILES: O=C(Nc2cc(Nc1ccc(Cl)cc1)ncn2)c3ccc(F)cc3

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009011 Edit

Molecule Structure InChIKey: IBORCYYLTJHDOD-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2cc(Nc1ccc(Cl)cc1)ncn2)c3ccc(F)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009011
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    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
    6.0622    5.6000    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    5.6000    0.0000 C   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    5.6000    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
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    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  1  0  0  0  0
  5  4  2  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  4  1  0  0  0  0
 18  2  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
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009011-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
   -8.2769   -0.8235    0.9713 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0925   -0.5417    0.5015 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -1.4523   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.4325   -0.6452 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.8905   -0.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    1.8768   -0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    2.5413   -0.2158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -0.5256   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    0.5924   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    1.2365   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -0.4255    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    0.2089   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.3851   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748   -1.6826   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    0.5388    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -1.4868   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    0.5966    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -1.7752   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975    0.4461    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6244   -0.7109    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107   -1.5260   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288    0.5574    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -0.5039    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    2.7864   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469   -1.2582   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -0.8439   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    1.7070   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -2.5198   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392    1.4494    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -2.2908   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    1.4229    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5674   -2.6826   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    1.2807    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824   -2.3515   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5362    1.3484    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    3.8260   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  2  0  0  0  0
  7 24  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1408👍, 0💬