Molecule FYI-1003566

A

Molecule Summary:

ID: FYI-1003566
Names:
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
SMILES: CCOC(=O)c2ncn3c1ccc(F)cc1C(=O)N(C)Cc23

Received at FYIcenter.com on: 2023-07-03

Molecule ID: FYI-1003566 Edit

Molecule Structure InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c2ncn3c1ccc(F)cc1C(=O)N(C)Cc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1003566
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
   12.6461    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4336    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212    1.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    3.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881    3.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652    4.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    4.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806    1.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500    0.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    5.8128    0.0000 C   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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  6  1  0  0  0  0
 17 13  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
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003566-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
   -5.7272   -0.8101    0.3800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    2.4685   -1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.5993   -0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    1.2760    0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.8919   -0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    2.0975    0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.6872   -0.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.0517    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    1.2748    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.8208   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    0.4039   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.4535    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    1.7397   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -1.9354   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -2.0274    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    3.3646   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029    0.3852    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -2.0218    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    0.1666    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -0.8170    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -0.0858    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.0784   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    1.0174    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.8507    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -2.8387   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1214    3.1658   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    3.9888    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    3.8969   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774    1.3093    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -2.9596    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    0.8719   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    0.0649    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -0.7167   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945   -2.0466    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -1.2526   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

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2023-08-09, 1730👍, 0💬