Molecule FYI-1012973

A

Molecule Summary:

ID: FYI-1012973
Names:
InChIKey: MYLLVLHCPMOCEN-LPYMAVHISA-N
SMILES: CCCC2CC(CC)CC(C)(C(=O)N/N=C/c1cc(OC)c(O)c(N(=O)=O)c1)C2

Received at FYIcenter.com on: 2024-11-02

Molecule ID: FYI-1012973 Edit

Molecule Structure InChIKey: MYLLVLHCPMOCEN-LPYMAVHISA-N

Molecule Structure SMILES String: CCCC2CC(CC)CC(C)(C(=O)N/N=C/c1cc(OC)c(O)c(N(=O)=O)c1)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012973
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057   13.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137    9.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   10.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   10.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    9.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    9.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
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  7  9  2  0  0  0  0
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 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012973-3D
FYIcenter.com

 60 61  0  0  1  0  0  0  0  0999 V2000
    2.8991    1.5223    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    0.0855    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -0.9247    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -2.3879    0.7888 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5877   -2.7752   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -4.2403   -0.8660 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2795   -4.5825   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -3.7459   -3.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -5.1891    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -4.8572    1.5838 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.8250   -5.1990    3.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -7.0942    2.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -7.8869    3.6818 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -9.1653    3.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3933   -9.8010    8.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -8.3863    8.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 60  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1043👍, 0💬