Molecule FYI-1008658

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Molecule Summary:

ID: FYI-1008658
Names:
InChIKey: KEBHGVXTLDRPHQ-UHFFFAOYSA-N
SMILES: C#CCOC(=O)C1CN=CNC1

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

Molecule ID: FYI-1008658 Edit

Molecule Structure InChIKey: KEBHGVXTLDRPHQ-UHFFFAOYSA-N

Molecule Structure SMILES String: C#CCOC(=O)C1CN=CNC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008658
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 O   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
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   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
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    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
    3.6373    2.1000    0.0000 C   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
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008658-3D
FYIcenter.com

 22 22  0     1  0  0  0  0  0999 V2000
    1.3929    0.0000    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    1.2260   -0.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    0.8203    0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -1.3595   -0.7284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -0.1153    0.9375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0094    0.8584    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -1.4676    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    0.4614   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -0.2651   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    0.4730   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.0868   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870   -0.5450    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.2603    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    0.5632    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    1.8813    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -2.0914    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -2.0051    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    1.6144   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.1207   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    0.1777   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    1.5672   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206   -0.9515    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  3  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$

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2024-06-03, 188👍, 0💬