Molecule FYI-1013673

A

Molecule Summary:

ID: FYI-1013673
Names:
InChIKey: AKEGOXRGQFNNDQ-UHFFFAOYSA-N
SMILES: COc1cccnc1c3cc(S(C)(=O)=O)nc4c(C2CCCCC2)cnn34

Received at FYIcenter.com on: 2025-01-20

Molecule ID: FYI-1013673 Edit

Molecule Structure InChIKey: AKEGOXRGQFNNDQ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cccnc1c3cc(S(C)(=O)=O)nc4c(C2CCCCC2)cnn34

Download SDF Download SVG Structure in 2D SDF:

FYI-1013673
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 N   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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1409    6.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8499    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2499    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013673-3D
FYIcenter.com

 49 52  0  0  0  0  0  0  0  0999 V2000
    6.0097   -0.8157    4.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -0.0740    3.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214   -0.8151    2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165   -2.1371    2.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -2.7734    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -2.0626    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.7870    0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -0.1826    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.2083    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    2.2002    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    3.5890    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    4.9312    1.5473 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    5.6160   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    4.3143    1.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    5.9207    2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220    3.8941    0.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    2.8443    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7019    4.8844    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193    6.1025    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289    6.8801   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    5.9918   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    4.7660   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7164    0.9946   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
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  4 31  1  0  0  0  0
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  5 32  1  0  0  0  0
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  9 10  2  0  0  0  0
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 17 27  1  0  0  0  0
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 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
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 20 40  1  0  0  0  0
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 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

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