Molecule FYI-1005073

A

Molecule Summary:

ID: FYI-1005073
Names:
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
SMILES: CCCCOc2c(C(=O)c1c(F)cc(C)cc1F)cnc3n[nH]cc23

Received at FYIcenter.com on: 2023-10-12

Molecule ID: FYI-1005073 Edit

Molecule Structure InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCOc2c(C(=O)c1c(F)cc(C)cc1F)cnc3n[nH]cc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1005073
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.1243    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.5157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  1  0  0  0  0
  7  6  2  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 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005073-3D
FYIcenter.com

 42 44  0     0  0  0  0  0  0999 V2000
   -1.4387    1.6654    1.3924 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -1.3096   -2.0701 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    0.7888   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    1.0405   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -3.0294    0.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -3.4162    0.7883 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -2.7807    0.6814 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    3.0858   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -0.4489   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.7896    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -1.4292    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -0.7743   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    4.2047    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -2.6551    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    0.1811   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    0.1775   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -2.0448   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -1.5724    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    5.4853   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.9332    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -0.5807   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    0.1722    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    0.9305    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480   -0.5833   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0605    0.1697    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    3.3807   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    2.9099   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    1.4698    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.9412    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    3.8971    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    4.4009    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -2.3531   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.8475    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    5.3302   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    5.8381   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    6.2735    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -4.3704    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    1.5220    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062   -1.1793   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    0.0218    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1815   -0.6324    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3027    1.1243    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
$$$$

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2023-10-27, 1275👍, 0💬