Molecule FYI-1004341

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A

Molecule Summary:

ID: FYI-1004341
Names:
InChIKey: KIQKIPJHYRXVML-UHFFFAOYSA-N
SMILES: CC(C#N)C3CCC(c1ccccc1)c2ccccc23

Received at FYIcenter.com on: 2023-08-31

Molecule ID: FYI-1004341 Edit

Molecule Structure InChIKey: KIQKIPJHYRXVML-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C#N)C3CCC(c1ccccc1)c2ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1004341
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    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
    1.2124    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
    1.2124    4.2000    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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 12 20  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004341-3D
FYIcenter.com

 39 41  0  0  1  0  0  0  0  0999 V2000
    1.3371    0.7943    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.0803    0.0581 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6222    0.8638   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    1.6471   -0.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.0988    1.0823 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2346   -1.9047    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -2.9882   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -4.0025    0.2384 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7056   -4.9994    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -4.7421    2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471   -5.6508    3.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -6.8392    2.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -7.1109    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -6.1946    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -3.3276    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -4.0908    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -3.5838    2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -2.3189    3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -1.5488    2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -2.0188    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.5068   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    1.3785    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.2047    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -0.6076   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.5476    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -2.3503    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249   -1.2553   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -3.4855   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -2.5249   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -4.5607   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -3.8232    2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767   -5.4308    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -7.5530    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013   -8.0381    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -6.4243   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -5.1058    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -4.1888    2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -1.9287    3.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -0.5611    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  3  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
$$$$

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2023-09-07, 1872👍, 0💬