Molecule FYI-1005994

A

Molecule Summary:

ID: FYI-1005994
Names:
InChIKey: LGQRIJXNYHWSQP-WBVHZDCISA-N
SMILES: Cc3c(C(=O)Nc2c(C)n(C)n(C1CCCCC1)c2=O)noc3[C@@H]4C[C@@H](C(C)(C)Br)CO4

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1005994 Edit

Molecule Structure InChIKey: LGQRIJXNYHWSQP-WBVHZDCISA-N

Molecule Structure SMILES String: Cc3c(C(=O)Nc2c(C)n(C)n(C1CCCCC1)c2=O)noc3[C@@H]4C[C@@H](C(C)(C)Br)CO4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005994
FYIcenter.com

 32 35  0  0  1  0  0  0  0  0999 V2000
    6.7903    8.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306    7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632    5.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001    6.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2001    7.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7695    9.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389    9.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853   10.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0062   11.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695   10.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4977   11.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7977   12.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7101   12.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1977   10.3537    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    4.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0470    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    5.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    3.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  2  0  0  0  0
  7  6  1  1  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  1  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  6  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 31 19  1  0  0  0  0
 32 31  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005994-3D
FYIcenter.com

 65 68  0     1  0  0  0  0  0999 V2000
   -6.4774   -2.1581   -2.5372 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074    1.0857    1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5803    1.8293   -0.3353 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.0772    1.2034   -0.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 25  1  0  0  0  0
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  8 26  1  0  0  0  0
  8 31  1  0  0  0  0
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  9 29  2  0  0  0  0
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 32 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 397👍, 0💬