Molecule FYI-1002515

A

Molecule Summary:

ID: FYI-1002515
Names:
InChIKey: OICXYQJFKNZUKI-UHFFFAOYSA-N
SMILES: COC(=O)C2C(OC(=O)c1ccccc1)=CC3CCC2N3C

Received at FYIcenter.com on: 2023-04-06

Molecule ID: FYI-1002515 Edit

Molecule Structure InChIKey: OICXYQJFKNZUKI-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C2C(OC(=O)c1ccccc1)=CC3CCC2N3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002515
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.7313    6.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    7.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    8.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    9.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    9.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    8.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    6.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    6.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097    6.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    4.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669    4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    4.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955    2.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    6.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    4.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    6.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0913    0.0000 C   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  2  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
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
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 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002515-3D
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
   -0.7105   -0.2427   -0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    2.6744    0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    2.1776   -0.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -1.4496    1.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -1.4024    0.6884 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.9841    0.0603    0.4717 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6500   -1.9258   -0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6612    0.2447   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -1.0991   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    0.4184    0.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1843   -1.6175   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.5220   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -1.8742    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    1.8428    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.7737    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    4.0705    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -0.4249    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -1.2923    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.7704   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2890   -0.9643    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.0983   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    0.2310   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.6206    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -3.0043   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2339    1.0645   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -0.9729   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -1.5610   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    0.3330    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -2.2904   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591   -1.4601    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -2.9639    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676   -1.6123    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    4.6217    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    4.2793   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    4.3913    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -2.2287    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    1.4713   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0835   -1.6398    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219    2.0303   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6360    0.4866   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  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  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$

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2023-04-13, 596👍, 0💬