Molecule FYI-1007595

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A

Molecule Summary:

ID: FYI-1007595
Names:
InChIKey: YZNXSAVSQVBNSD-UHFFFAOYSA-N
SMILES: CCCCCc1cc[n+]2cc(C(=O)OC)[n-]n12

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

Molecule ID: FYI-1007595 Edit

Molecule Structure InChIKey: YZNXSAVSQVBNSD-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCc1cc[n+]2cc(C(=O)OC)[n-]n12

Download SDF Download SVG Structure in 2D SDF:

FYI-1007595
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6373    9.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    5.3682    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2922    4.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    6.6996    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.1800    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    0.0000    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  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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007595-3D
FYIcenter.com

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.7310    4.6898   -2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    4.8130   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    3.4892   -2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044    3.6087   -2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    2.2863   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036    2.3900   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5152    1.6449   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    2.1406   -1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    3.0922   -0.7626 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1280    3.9418    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933    4.5471    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383    5.5696    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576    5.9136    2.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670    6.0576    2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    7.0501    3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265    4.1815    0.3548 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2045    3.2210   -0.6340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    5.6426   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    4.4125   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    3.9286   -3.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    5.5993   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    5.1229   -3.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    2.7045   -2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    3.1889   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631    4.4052   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    3.9169   -2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    1.4983   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    1.9769   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    0.8943   -2.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7996    1.8874   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    4.0484    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940    7.3498    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181    7.9304    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213    6.6427    4.1167 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
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

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2024-03-17, 182👍, 0💬