Molecule FYI-1012639

A

Molecule Summary:

ID: FYI-1012639
Names:
InChIKey: MBJZRWUXQIYGSN-VATYHFGASA-N
SMILES: C=C[C@@H]4CN3CCc1c([nH]c2cccc(OC)c12)[C@]3(C)C[C@H]4/C(=C\\OC)C(=O)OC

Received at FYIcenter.com on: 2024-10-03

Molecule ID: FYI-1012639 Edit

Molecule Structure InChIKey: MBJZRWUXQIYGSN-VATYHFGASA-N

Molecule Structure SMILES String: C=C[C@@H]4CN3CCc1c([nH]c2cccc(OC)c12)[C@]3(C)C[C@H]4/C(=C\OC)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1012639
FYIcenter.com

 30 33  0  0  1  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    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
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    8.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   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
    5.7776   10.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    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  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
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 11 10  1  0  0  0  0
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 15 14  1  0  0  0  0
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 17 15  2  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20  3  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 16 29  1  0  0  0  0
 18  5  1  0  0  0  0
 18 30  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012639-3D
FYIcenter.com

 60 63  0  0  1  0  0  0  0  0999 V2000
    2.2037    0.8897   -3.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -0.0346   -2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.3431   -1.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6206    0.4085    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.1976    1.1976 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.3749    1.3922    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    1.2902    2.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7606   -0.1057    2.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802   -1.1560    2.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -2.3103    2.7536 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -2.0239    3.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627   -2.8898    4.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0166   -2.3122    5.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963   -0.9244    5.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -0.0591    5.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    1.3081    5.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2312    1.9002    6.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -0.6341    3.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -1.0676    1.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2922   -2.2349    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -1.1173   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -0.1662   -1.3846 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  7 40  1  0  0  0  0
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 30 60  1  0  0  0  0
M  END
$$$$

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2024-10-14, 1100👍, 0💬