Molecule FYI-1004536

A

Molecule Summary:

ID: FYI-1004536
Names:
InChIKey: YROVILCMQUXJQN-UHFFFAOYSA-N
SMILES: NCC#Cc3cccc(CNC(=O)c1cc(F)cc2[nH]cnc12)c3

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004536 Edit

Molecule Structure InChIKey: YROVILCMQUXJQN-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC#Cc3cccc(CNC(=O)c1cc(F)cc2[nH]cnc12)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004536
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.2165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 N   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
    0.8229    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    6.9999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463    5.5998    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
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  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
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 10  9  1  0  0  0  0
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 12  5  2  0  0  0  0
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 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  1  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 10 17  1  0  0  0  0
  8 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  3  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004536-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    5.5417    4.8524   -1.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028    5.4483    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876    4.7030    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    4.0637    2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656    3.3010    3.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    3.3097    3.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    2.6076    4.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    1.9067    5.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    1.8721    5.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376    1.1594    6.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511   -0.2589    6.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -1.0294    6.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7665   -0.5621    7.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612   -2.4963    6.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1070   -3.2557    7.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2734   -4.6486    7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2345   -5.2742    7.9827 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -5.3990    6.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986   -4.6382    5.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -4.9314    4.9897 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728   -4.2813    3.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -3.0474    4.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883   -3.2707    5.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    2.5563    4.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    5.3828   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    4.9340   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193    6.5033    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    5.3844    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    3.8648    3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    2.6229    5.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    1.4062    6.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    1.2388    7.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058    1.6709    6.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -0.6559    5.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932   -2.7666    8.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507   -6.4615    6.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -4.5256    5.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -4.8515    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014    2.5258    4.1316 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  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  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 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
$$$$

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2023-09-16, 1871👍, 0💬