Molecule FYI-1012575

A

Molecule Summary:

ID: FYI-1012575
Names:
InChIKey: UMZDLRXDZOMUDR-PVAVHDDUSA-N
SMILES: CN2CC[C@@]14CCCC[C@@H]1[C@@H]2Cc3ccc(OCl)cc34

Received at FYIcenter.com on: 2024-09-23

Molecule ID: FYI-1012575 Edit

Molecule Structure InChIKey: UMZDLRXDZOMUDR-PVAVHDDUSA-N

Molecule Structure SMILES String: CN2CC[C@@]14CCCC[C@@H]1[C@@H]2Cc3ccc(OCl)cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1012575
FYIcenter.com

 20 23  0  0  1  0  0  0  0  0999 V2000
    3.5336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371    2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2450    4.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    4.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    4.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597    3.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376    1.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8154    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    2.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
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  7  8  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 12  2  1  0  0  0  0
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 15 14  2  0  0  0  0
 15  7  1  0  0  0  0
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 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
  1 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012575-3D
FYIcenter.com

 42 45  0  0  1  0  0  0  0  0999 V2000
    1.9743    0.0910   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -0.7641   -0.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -1.2417   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -2.4442   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -2.5318    1.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0996   -2.9645    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1571   -1.9086    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253   -0.5003    2.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -0.4804    2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161   -1.0961    1.4311 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9637   -0.8112    1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9213   -1.8660    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -3.3178    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -4.3335    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -5.6896    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -6.0302    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -7.3196    1.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -8.4463    2.2971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0785   -5.0109    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -3.6277    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    0.8735   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    0.5926   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -0.5219   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -0.4122   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -1.5319   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8018   -3.3662    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9176   -1.9019    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832   -2.2240    2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    0.0631    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177    0.0254    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    0.5740    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -0.9808    3.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -0.4403    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    0.1532    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -1.8172    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -1.6496    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -4.0760    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -6.4499    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -5.3246    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  1  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  6  0  0  0
 11 12  1  0  0  0  0
 11 37  1  1  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
$$$$

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2024-10-14, 1239👍, 0💬