Molecule FYI-1005604

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A

Molecule Summary:

ID: FYI-1005604
Names:
InChIKey: QVMKLKBODZHJDK-UHFFFAOYSA-N
SMILES: N#CC(c1ccnc(Cl)n1)c3nc2ccccc2s3

Received at FYIcenter.com on: 2023-11-07

Molecule ID: FYI-1005604 Edit

Molecule Structure InChIKey: QVMKLKBODZHJDK-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CC(c1ccnc(Cl)n1)c3nc2ccccc2s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005604
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    6.2923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  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
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 12  4  1  0  0  0  0
 13  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005604-3D
FYIcenter.com

 26 28  0     1  0  0  0  0  0999 V2000
    3.1523    2.3576    2.0293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -0.3155   -1.8064 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.6324    0.7496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.4338    0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    1.5655   -0.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -3.3033    1.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -1.3779   -0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4561   -0.8024   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    0.1756   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -0.0722    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -0.3111   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    0.7396   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    0.2572    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.2279   -1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    1.0561   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    0.8188    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -2.4692    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    0.7534   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    1.3542    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.8900   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    0.9277   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.0761    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.8598   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331    1.4935   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147    1.0716    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    0.9191   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  4 19  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  2  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
$$$$

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2023-11-13, 2621👍, 0💬