Molecule FYI-1008513

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A

Molecule Summary:

ID: FYI-1008513
Names:
InChIKey: OQHVCKQFWDKYPA-UHFFFAOYSA-N
SMILES: CNC(=O)c1cccnc1NC2CC=CC2

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008513 Edit

Molecule Structure InChIKey: OQHVCKQFWDKYPA-UHFFFAOYSA-N

Molecule Structure SMILES String: CNC(=O)c1cccnc1NC2CC=CC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008513
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8498    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.3315    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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  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  2  0  0  0  0
 16 15  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008513-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
   -2.0759    1.8240   -1.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    0.0138    0.2752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -2.0550    0.4059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    2.2079    0.6927 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -0.5665    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    0.5307    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -1.1795   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.8219   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -0.1122   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.7235    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -0.0575   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -0.8061   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    1.3789   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -2.7497    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -2.1786    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    3.6514    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -1.3091    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    0.1637    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    1.4238    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -1.4236   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -2.0838   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.9071   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    1.6685   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -0.1178   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.3334   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -3.8162    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -2.7821   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    1.7833    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    3.9915    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    4.0423    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    3.9951   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1084👍, 0💬