Molecule FYI-1012700

A

Molecule Summary:

ID: FYI-1012700
Names:
InChIKey: PXJBHEHFVQVDDS-UHFFFAOYSA-N
SMILES: Cc4cn1CCS(=O)(=O)N=c1c(c3ccc(OC2CCCCC2)cc3)n4

Received at FYIcenter.com on: 2024-10-12

Molecule ID: FYI-1012700 Edit

Molecule Structure InChIKey: PXJBHEHFVQVDDS-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4cn1CCS(=O)(=O)N=c1c(c3ccc(OC2CCCCC2)cc3)n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1012700
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    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
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   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
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    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
    1.2125    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
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  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  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 25 24  2  0  0  0  0
 25 13  1  0  0  0  0
 26 12  2  0  0  0  0
 26  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012700-3D
FYIcenter.com

 49 52  0     0  0  0  0  0  0999 V2000
    2.4807   -2.8322    0.2377 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    1.4479   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -3.7150   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -3.1643    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -0.2858   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -1.3158    0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    2.1770   -0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    0.2259   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    0.1530    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    0.1248   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802   -1.0950    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0776   -1.1232   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309   -1.1974   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    1.3575   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.5355   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818   -2.6669   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.2993    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    1.0746   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    1.1718   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.6954   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.9264    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    0.9304   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.6027   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    1.8336    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    2.0993   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    3.4103   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5586    0.1684    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8294    1.0204   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    0.1213   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7303   -1.0800    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -1.9858    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429   -2.0156   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4940   -2.1374    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6963   -2.4833   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1543    0.2563   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8008    0.8677   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    0.0923   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.2786    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    4.0231   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    3.2825   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    3.9600    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
$$$$

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2024-11-05, 1067👍, 0💬