Molecule FYI-1003476

A

Molecule Summary:

ID: FYI-1003476
Names:
InChIKey: YDGVFZDCSFWMSH-GJZGRUSLSA-N
SMILES: CC3(C(=O)NCC1C[C@@H]2CC[C@@H](C1)S2(=O)=O)CCCCCC3

Received at FYIcenter.com on: 2023-06-21

Molecule ID: FYI-1003476 Edit

Molecule Structure InChIKey: YDGVFZDCSFWMSH-GJZGRUSLSA-N

Molecule Structure SMILES String: CC3(C(=O)NCC1C[C@@H]2CC[C@@H](C1)S2(=O)=O)CCCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003476
FYIcenter.com

 22 24  0  0  1  0  0  0  0  0999 V2000
    6.0710    3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    4.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616    5.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7661    6.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    7.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452    7.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    6.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    5.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    2.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9153    2.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    1.6448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    1.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  1  0  0  0
 15 20  1  6  0  0  0
 21 20  2  0  0  0  0
 22 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003476-3D
FYIcenter.com

 51 53  0  0  1  0  0  0  0  0999 V2000
    2.7024    2.5079    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    1.3153    2.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    0.3900    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -0.7789    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.0017    1.1381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.2892    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    1.2609   -0.6419 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3087    0.4740   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    1.2134   -2.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0597    0.8432   -4.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    1.8555   -4.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    2.5489   -2.8500 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3293   -0.6668    4.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.8376    4.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    0.2916    5.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562    1.7112    5.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    1.8424    3.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    3.0843    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0514    2.9064    3.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
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  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
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  5 26  1  0  0  0  0
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  6 27  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 32  1  6  0  0  0
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 10 33  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
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 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
$$$$

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