Molecule FYI-1007592

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A

Molecule Summary:

ID: FYI-1007592
Names:
InChIKey: RQOWNLFOXZURKD-UHFFFAOYSA-N
SMILES: COC(=O)c3c[n+]2ccc(c1cccs1)n2[n-]3

Received at FYIcenter.com on: 2024-03-05

Molecule ID: FYI-1007592 Edit

Molecule Structure InChIKey: RQOWNLFOXZURKD-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c3c[n+]2ccc(c1cccs1)n2[n-]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007592
FYIcenter.com

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.0956    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2922    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    3.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.4270    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.3215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1542    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    2.1544    0.0000 S   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  2  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
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 13  5  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007592-3D
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2667   -0.2110    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -0.1327    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -1.2729    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -2.3330    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062   -1.0707    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -2.0665    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765   -1.4965    0.3743 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2193   -1.7719    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626   -0.5758    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9419    0.4256    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    1.8437    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    2.7111    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    4.0045    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0314    4.0786    1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7042    2.5914    1.4399 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7239   -0.2524    0.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436    0.1214    0.9142 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8661    0.8009    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -0.8359    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -0.5907   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865   -3.0707   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5445   -2.7402   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0326   -0.4393    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1178    2.4447    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    4.8339    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6686    4.9348    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-17, 176👍, 0💬