Molecule FYI-1005764

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A

Molecule Summary:

ID: FYI-1005764
Names:
InChIKey: BOEBDWJHSTZCLS-UHFFFAOYSA-N
SMILES: COC(=O)Nc2ccc(Cc1ccc(N)cc1)cc2

Received at FYIcenter.com on: 2023-11-13

Molecule ID: FYI-1005764 Edit

Molecule Structure InChIKey: BOEBDWJHSTZCLS-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)Nc2ccc(Cc1ccc(N)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005764
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    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  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  2  0  0  0  0
 18 17  1  0  0  0  0
 18  8  2  0  0  0  0
 19  6  1  0  0  0  0
 19  1  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005764-3D
FYIcenter.com

 35 36  0     0  0  0  0  0  0999 V2000
    5.6033    0.6099    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    1.1830   -0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -0.2529    0.6939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525    1.9902    0.9482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -1.5672   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -1.2178   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -0.6352   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.3640   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.7499    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343   -0.8918    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    0.4934   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -0.5744    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -0.0423   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.4283    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -0.0199    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330    1.3652   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626    1.1086    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583    0.5718    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655    1.4216    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -2.5966   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -1.6038   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    0.0563   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -2.4166    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.7675    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    0.7053   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    0.6247   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -1.8502    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968   -0.2308    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    2.2413   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -0.6760    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2089    1.8051    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    2.8090    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077    1.3583    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    2.4653    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869    1.0492   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
$$$$

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2023-11-18, 3060👍, 0💬