Molecule FYI-1003357

A

Molecule Summary:

ID: FYI-1003357
Names:
InChIKey: VTPZZFWIMHKPTB-LFVOTIEESA-O
SMILES: C[O+]=C([C@H](C)CS)N3[C@@H](C(=O)O)CC2CCc1ccccc1C23

Received at FYIcenter.com on: 2023-06-05

Molecule ID: FYI-1003357 Edit

Molecule Structure InChIKey: VTPZZFWIMHKPTB-LFVOTIEESA-O

Molecule Structure SMILES String: C[O+]=C([C@H](C)CS)N3[C@@H](C(=O)O)CC2CCc1ccccc1C23

Download SDF Download SVG Structure in 2D SDF:

FYI-1003357
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
    5.3794    8.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    7.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512    8.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8879    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.9960    4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6241    3.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8613    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  2  2  0  0  0  0
  6 10  1  6  0  0  0
 11  5  2  0  0  0  0
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 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003357-3D
FYIcenter.com

 47 49  0  0  1  0  0  0  0  0999 V2000
    4.5478    1.9529   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    3.1792   -0.5205 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.9244    3.4231   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    2.4570   -0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8899    1.2619    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    1.9862   -1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    3.3125   -2.8912 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    4.7090    0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    5.5004    0.6352 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3978    5.7948   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    6.4949    0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    5.2528   -1.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    6.8950    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895    6.5727    1.6306 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4734    5.9929    3.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    5.4791    3.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    4.8656    2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    4.4216    3.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    4.1831    2.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    4.3797    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    4.7456    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    4.9502    1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    5.5088    0.6860 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.2758    7.4169   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  3  0  0  0
  3  8  1  0  0  0  0
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  4  3  1  0  0  0  0
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  5 28  1  0  0  0  0
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  6  7  1  0  0  0  0
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  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
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 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
$$$$

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2023-07-01, 2131👍, 0💬