Molecule FYI-1009163

A

Molecule Summary:

ID: FYI-1009163
Names:
InChIKey: XMGSKADWCCCTPL-LBPRGKRZSA-N
SMILES: N#C[C@@H]1CCCN1CC(=O)Nc3cc2ccccc2oc3=O

Received at FYIcenter.com on: 2024-05-03

Molecule ID: FYI-1009163 Edit

Molecule Structure InChIKey: XMGSKADWCCCTPL-LBPRGKRZSA-N

Molecule Structure SMILES String: N#C[C@@H]1CCCN1CC(=O)Nc3cc2ccccc2oc3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1009163
FYIcenter.com

 22 24  0  0  1  0  0  0  0  0999 V2000
    5.8531    1.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    3.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    0.0000    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
  4  3  1  0  0  0  0
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  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
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 14 13  2  0  0  0  0
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 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 16  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009163-3D
FYIcenter.com

 37 39  0  0  1  0  0  0  0  0999 V2000
    2.6759    0.3640    1.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    0.6744    2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    1.0772    2.9375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2097   -0.1409    3.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -0.6903    2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    0.5687    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    1.6085    2.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    2.0518    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    2.6840   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    2.4906   -1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    3.4990    0.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    4.0722    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    3.6446   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    4.2581   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588    3.8101   -2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420    4.4143   -3.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4999    5.4642   -2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772    5.9171   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    5.3047   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934    5.7718    0.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    5.1997    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    5.5988    1.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    1.8395    3.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    0.1745    4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9073   -1.3489    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5790    0.8997    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    0.3838    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    1.2028    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    2.8076    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    3.7696    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    2.8044   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331    2.9945   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4245    4.0631   -4.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4207    5.9294   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3091    6.7349   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  1  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
$$$$

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2024-05-05, 1356👍, 0💬