Molecule FYI-1013750

A

Molecule Summary:

ID: FYI-1013750
Names:
InChIKey: XPTQPCSSBPWCCR-UHFFFAOYSA-N
SMILES: O=C2COc1ccccc1N2CC(=O)N5CCN(Cc4nc3ccccc3s4)CC5

Received at FYIcenter.com on: 2025-01-23

Molecule ID: FYI-1013750 Edit

Molecule Structure InChIKey: XPTQPCSSBPWCCR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2COc1ccccc1N2CC(=O)N5CCN(Cc4nc3ccccc3s4)CC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1013750
FYIcenter.com

 30 34  0  0  0  0  0  0  0  0999 V2000
   16.4401    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7401    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7401    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    2.8077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  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
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  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
 29 20  1  0  0  0  0
 30 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013750-3D
FYIcenter.com

 52 56  0     0  0  0  0  0  0999 V2000
    5.5704    1.7806   -0.2033 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -0.1548   -1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6364    0.7731   -1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    2.8664   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    0.6037    1.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    0.0853    0.5363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    0.6907    0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.4771    0.8228 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    0.4622   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.1950    2.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -0.4147   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    0.3365    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    1.4155    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1949   -0.3627   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822    1.5736   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    0.3976   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891   -0.7222    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6651    0.3101   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190   -1.9727   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2254   -2.8603    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
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  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
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  5 13  1  0  0  0  0
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  6 14  1  0  0  0  0
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  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
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  9 32  1  0  0  0  0
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 21 26  2  0  0  0  0
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 24 28  1  0  0  0  0
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 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1237👍, 0💬