Molecule FYI-1007379

A

Molecule Summary:

ID: FYI-1007379
Names:
InChIKey: OCZXKKRXNFFBPK-UHFFFAOYSA-N
SMILES: CNc3cc2oc1cc(OC)c(O)c(C/C=C(C)\\C)c1c(=O)c2c(O)c3C/C=C(C)\\C

Received at FYIcenter.com on: 2024-02-19

Molecule ID: FYI-1007379 Edit

Molecule Structure InChIKey: OCZXKKRXNFFBPK-UHFFFAOYSA-N

Molecule Structure SMILES String: CNc3cc2oc1cc(OC)c(O)c(C/C=C(C)\C)c1c(=O)c2c(O)c3C/C=C(C)\C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007379
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 20  7  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 23  5  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 26  3  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007379-3D
FYIcenter.com

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.5960    1.0163   -1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.2969   -0.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    0.8770    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635    1.5909    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    2.2729    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    3.0014    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    3.6087    2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9889    4.2086    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    4.8468    3.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9093    5.3590    2.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7638    6.1791    3.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    4.8336    4.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794    5.3081    5.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266    4.2525    4.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    4.1929    6.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366    2.9088    6.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    2.0708    7.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.2919    8.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    0.7917    8.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735    3.6606    3.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    3.0728    3.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    3.3107    4.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    2.2216    2.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    1.4148    3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    1.3241    4.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    0.6962    2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -0.2173    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -1.6519    2.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -2.7017    2.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -2.5894    2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5229    0.7572   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    2.1033   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8279    1.6370   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2330    5.6045    4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
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  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
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 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
$$$$

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2024-02-28, 1790👍, 0💬