Molecule FYI-1008578

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A

Molecule Summary:

ID: FYI-1008578
Names:
InChIKey: YHJIXHYHLYQSGT-UHFFFAOYSA-N
SMILES: Cc2cc(C)nc(/C(C#N)=C/1NCCCN1)n2

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

Molecule ID: FYI-1008578 Edit

Molecule Structure InChIKey: YHJIXHYHLYQSGT-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc(C)nc(/C(C#N)=C/1NCCCN1)n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008578
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   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 N   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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   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
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  3  0  0  0  0
 12  9  2  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 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008578-3D
FYIcenter.com

 32 33  0     0  0  0  0  0  0999 V2000
   -1.4722   -1.2042    0.3846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    0.6434   -0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    0.9268    0.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -0.7497   -0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    3.3302   -1.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -1.3003    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -2.0994    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.1514    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187    0.1154   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    0.8780   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    0.3171   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    0.3889    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -1.2363   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943   -0.7029    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    2.2294   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    1.0346    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   -2.4195   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -1.9595    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903   -0.8880    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -2.8383    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -2.6408   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985   -0.5509   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    0.4812    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399   -1.5910    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    1.6027   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -1.1143    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    1.4062    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    1.8830    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    0.3181    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -3.2663   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -2.7282   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -2.1800   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  2  0  0  0  0
  4 13  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  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 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1523👍, 0💬