Molecule FYI-1006069

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A

Molecule Summary:

ID: FYI-1006069
Names:
InChIKey: DCINQANYMBYYCH-UHFFFAOYSA-N
SMILES: CN1C2CCC1CC(C2)OC(=O)CC3=CC=CC=C3

Received at FYIcenter.com on: 2023-11-25

Molecule ID: FYI-1006069 Edit

Molecule Structure InChIKey: DCINQANYMBYYCH-UHFFFAOYSA-N

Molecule Structure SMILES String: CN1C2CCC1CC(C2)OC(=O)CC3=CC=CC=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006069
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
    4.4003    0.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -1.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    3.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    2.0235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3901    1.0576    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0478    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157    1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4123    3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183    2.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4729    0.4431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6418    1.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    2.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5941   -0.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830    0.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    2.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632   -0.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857   -0.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645    0.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    4.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    4.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754    3.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -0.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -2.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -3.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -3.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -4.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006069-3D
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
   -0.3070    1.0097   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.2619    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -0.6165   -0.7277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -1.2341    0.3312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0573    0.7991   -0.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6973   -0.6012    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758    0.7494    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -0.8379    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872    1.4046   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    0.6844    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -1.2201   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    0.4651   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.9069   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    0.3253   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    1.0129    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -0.8886   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    0.4748    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -1.4268   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128   -0.7451    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -2.3271    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    1.3642   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -0.4870    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -1.2140    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458    0.7800    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    1.5835    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -1.3184    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -1.2689   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    1.3693   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610    2.4692   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    1.0588    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419   -2.2710   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059   -0.7207   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9204   -1.1782    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    2.0020   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    0.6095   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    1.9625    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -1.4284   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    1.0052    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182   -2.3770   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489   -1.1643    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
$$$$

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2023-12-01, 991👍, 0💬