Molecule FYI-1009774

A

Molecule Summary:

ID: FYI-1009774
Names:
InChIKey: JMDQZXYLNVYEHO-UHFFFAOYSA-N
SMILES: CSCCCOC2C=c1c(CCNC(C)=O)c[nH]c1=CC2

Received at FYIcenter.com on: 2024-05-17

Molecule ID: FYI-1009774 Edit

Molecule Structure InChIKey: JMDQZXYLNVYEHO-UHFFFAOYSA-N

Molecule Structure SMILES String: CSCCCOC2C=c1c(CCNC(C)=O)c[nH]c1=CC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009774
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   11.8538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    6.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    8.6079    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  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  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009774-3D
FYIcenter.com

 45 46  0  0  1  0  0  0  0  0999 V2000
    2.4002   -0.7049    5.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531   -1.0151    5.4543 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -1.5220    3.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -1.8874    3.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -2.3698    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781   -2.7171    1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568   -3.7730    2.0419 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6890   -5.0700    1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807   -6.1042    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904   -7.4117    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.9132    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788   -9.4425    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -9.9527    1.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076  -10.4236    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556  -11.0769    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402  -10.3408   -0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -8.0396    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6537   -7.2619   -0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5087   -6.0540    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3262   -5.0054    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251   -3.7952    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.3770    6.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -1.6187    5.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4984   -7.5828    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282   -7.4661    2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7311  -11.1057    2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133  -12.1059    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842  -10.5225    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996   -9.0181   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563   -7.5235   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076   -5.0196    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6020   -3.7449    2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
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 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
$$$$

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2024-05-29, 150👍, 0💬