Molecule FYI-1005727

A

Molecule Summary:

ID: FYI-1005727
Names:
InChIKey: IZVZMPYXRCTCEG-UHFFFAOYSA-N
SMILES: CN1C2CC(CC1C(C2)O)OC(=O)C(=C)C3=CC=CC=C3

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

Molecule ID: FYI-1005727 Edit

Molecule Structure InChIKey: IZVZMPYXRCTCEG-UHFFFAOYSA-N

Molecule Structure SMILES String: CN1C2CC(CC1C(C2)O)OC(=O)C(=C)C3=CC=CC=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005727
FYIcenter.com

 42 44  0     1  0  0  0  0  0999 V2000
    9.2890   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
    7.6489    2.0235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7890    0.5488    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
    6.1691    0.1919    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
    5.3400    0.7511    0.0000 C   0  0  3  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
    2.5209   -0.2749    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
    7.4729    0.4431    0.0000 H   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
    8.3906    0.0738    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
    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
    5.6106    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
    5.2645    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
    9.9090   -0.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    0.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -0.4870    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  7  1  0  0  0  0
  1 35  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005727-3D
FYIcenter.com

 42 44  0     1  0  0  0  0  0999 V2000
   -2.0138   -2.7580   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    1.1397   -0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    3.3040    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -0.0138   -0.0515 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6007   -0.5581   -1.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7340    0.3573    1.0961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6277   -1.3885   -0.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7512   -0.8100    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.6745   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    1.6812    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    1.6028   -0.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6339   -0.9582    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    2.1022   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.4732    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.0197    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    2.2898    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -0.7756    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.5610   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -2.1518    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.9370   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -2.7324   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -1.1454   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    0.5191    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -1.3454   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -1.5569    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -0.4774    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.3382   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.2470   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    2.4522    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    1.9965    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    2.6016   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387   -0.4866    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724   -1.8793    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -1.2313   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -3.2297    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    3.3657    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    1.9013    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004   -0.3381    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    0.0454   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -2.7713    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.3894   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -3.8039   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 35  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 1936👍, 0💬