Molecule FYI-1003180

A

Molecule Summary:

ID: FYI-1003180
Names:
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-N
SMILES: CCC[C@@H]2C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)N(C)C2

Received at FYIcenter.com on: 2023-05-18

Molecule ID: FYI-1003180 Edit

Molecule Structure InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-N

Molecule Structure SMILES String: CCC[C@@H]2C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)N(C)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003180
FYIcenter.com

 27 28  0  0  1  0  0  0  0  0999 V2000
   10.1091   10.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    9.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1473    9.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    7.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   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
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 Cl  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
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    5.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.7709    0.0000 C   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  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 11 13  1  1  0  0  0
 14 10  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 19 20  1  6  0  0  0
 21 19  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
 23 14  1  0  0  0  0
 23 24  1  1  0  0  0
 25  6  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 27  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003180-3D
FYIcenter.com

 60 61  0     1  0  0  0  0  0999 V2000
    1.0487   -3.1952    1.0773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -1.2789    1.2474 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -0.8893   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    1.6225   -1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    3.1042    0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    1.4917    0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.7151   -1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    2.0156   -0.0052 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3530   -0.4288    0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    0.5157   -0.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4047    0.7536    0.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5541   -0.2562    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094    1.9538    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.3785    0.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7997   -0.9576   -0.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0797    1.1544    0.0662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0815    0.0424    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    1.6855    0.5525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3073    0.3643   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    1.0720   -0.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4745   -0.4608   -0.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7946   -2.5001   -0.5555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3569    3.1907    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018   -1.4385    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -3.0742   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6731   -1.9050    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295   -2.9183    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    0.4196   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    0.8454    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -0.5668    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6559    2.1409    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    2.6687   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -0.7117    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.6499   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    1.5606    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5721    1.4627    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    1.4578   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1241   -2.8762   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -3.3276    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 52  1  0  0  0  0
  5 18  1  0  0  0  0
  5 53  1  0  0  0  0
  6 20  1  0  0  0  0
  6 57  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
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 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
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 24 26  1  0  0  0  0
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 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
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 27 58  1  0  0  0  0
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 27 60  1  0  0  0  0
M  END
$$$$

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2023-06-12, 1824👍, 0💬