Molecule FYI-1011598

A

Molecule Summary:

ID: FYI-1011598
Names:
InChIKey: QUXCSVWKPMNASI-UHFFFAOYSA-N
SMILES: CN1C3CCC1CC(OC(=O)Cc2cccc(Cl)c2)C3.Cl

Received at FYIcenter.com on: 2024-08-10

Molecule ID: FYI-1011598 Edit

Molecule Structure InChIKey: QUXCSVWKPMNASI-UHFFFAOYSA-N

Molecule Structure SMILES String: CN1C3CCC1CC(OC(=O)Cc2cccc(Cl)c2)C3.Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1011598
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8681    7.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    8.6408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147    8.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    9.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610   10.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    9.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    8.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    7.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    7.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    4.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2876    5.4965    0.0000 Cl  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  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011598-3D
FYIcenter.com

 42 43  0  0  1  0  0  0  0  0999 V2000
    0.7731    1.6535    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    2.1309    0.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    3.5912   -0.0449 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0402    4.0359    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    2.7254    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.6587    0.5912 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0258    1.5611   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    2.3702   -1.9115 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1236    1.8991   -2.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    0.7224   -2.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.2426   -2.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716    0.6416   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    1.5932   -4.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    1.4010   -5.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    2.2505   -6.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    3.3042   -6.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    3.5089   -4.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    4.8318   -4.6901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    2.6578   -3.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    3.7525   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.2798    0.6756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.5392    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    1.9335    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8309    4.7583    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6556    2.7590    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    0.6636    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.5010   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    1.8774   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    2.3989   -2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.8946   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -0.3903   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    0.5870   -5.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    2.0928   -7.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    3.9596   -7.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    2.8223   -2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.2956   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    4.3336   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -1.3577   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  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 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1149👍, 0💬