Molecule FYI-1009758

A

Molecule Summary:

ID: FYI-1009758
Names:
InChIKey: RRKPWIUNAVHLME-UHFFFAOYSA-N
SMILES: CC(=O)NCCc1c[nH]c2=CCC(SCC(C)C)C=c12

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

Molecule ID: FYI-1009758 Edit

Molecule Structure InChIKey: RRKPWIUNAVHLME-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)NCCc1c[nH]c2=CCC(SCC(C)C)C=c12

Download SDF Download SVG Structure in 2D SDF:

FYI-1009758
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.2002    6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    7.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    9.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    7.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    5.5047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009758-3D
FYIcenter.com

 44 45  0  0  1  0  0  0  0  0999 V2000
    0.8845   -1.4646    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -1.3096    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -0.2170    0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -2.5103    0.6488 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -2.5781    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -2.5736   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155   -2.6511   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4524   -3.1720    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7711   -3.0659   -0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806   -2.4115   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284   -2.0004   -2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416   -1.2407   -3.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722   -1.1122   -3.8771 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0842   -2.1587   -5.3896 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473   -1.8116   -5.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857   -2.5922   -7.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483   -4.1103   -6.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2065   -1.5053   -2.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -2.1377   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -0.4779    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9736   -4.4580   -6.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639   -4.6327   -7.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -2.4495   -6.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1774   -1.2569   -3.1056 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  2  0  0  0  0
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  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
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 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
M  END
$$$$

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2024-05-22, 1060👍, 0💬