Molecule FYI-1009727

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A

Molecule Summary:

ID: FYI-1009727
Names:
InChIKey: ZEUUSHOXKMEVOC-UHFFFAOYSA-N
SMILES: CC(=O)NCCc1c[nH]c2=CCC(Cl)C=c12

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

Molecule ID: FYI-1009727 Edit

Molecule Structure InChIKey: ZEUUSHOXKMEVOC-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1009727
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.7676    5.5047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    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
    8.2779    1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    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
    2.4249    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009727-3D
FYIcenter.com

 31 32  0  0  1  0  0  0  0  0999 V2000
    0.9904   -0.6736    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.7281    2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439   -1.2484    1.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -0.1521    3.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -0.1416    3.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137    1.0988    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7067    1.0942    2.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    0.0441    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743    0.4517    2.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9643    1.8130    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0077    2.6412    2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8174    4.1352    2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    4.6381    2.4950 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0696    5.6822    1.0594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    3.5798    2.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771    2.2777    2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -1.1534    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    0.3670    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -1.2059    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    0.3002    3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -1.0593    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.1766    4.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    1.9832    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    1.1869    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339   -1.0128    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607   -0.1641    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0187    2.2503    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864    4.5416    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3014    4.5310    3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1930    5.2917    3.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    3.9085    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-22, 1923👍, 0💬