Molecule FYI-1009456

A

Molecule Summary:

ID: FYI-1009456
Names:
InChIKey: JZJKQHPAEDQVHP-UHFFFAOYSA-N
SMILES: COc3ccc(OC)c(C2CC(c1ccc(F)cc1)=NN2C=O)c3

Received at FYIcenter.com on: 2024-05-10

Molecule ID: FYI-1009456 Edit

Molecule Structure InChIKey: JZJKQHPAEDQVHP-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(OC)c(C2CC(c1ccc(F)cc1)=NN2C=O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009456
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.2100    4.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    4.6352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    5.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6791    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0106    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0510    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825    2.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4228    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7599    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565    0.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    5.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    5.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    4.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009456-3D
FYIcenter.com

 41 43  0  0  1  0  0  0  0  0999 V2000
    1.5893    0.5841    5.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    0.6887    5.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    0.9199    3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    0.9626    2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    1.2371    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    1.4798    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    1.8112   -0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    1.1830   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982    1.4614    2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    1.7879    1.9290 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9537    2.9531    2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0432    2.2713    3.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951    2.9777    4.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036    4.3029    4.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.9150    6.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1785    4.2076    6.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    4.7947    7.7438 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905    2.8997    6.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7987    2.2829    5.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2665    1.0300    3.2668 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625    0.7023    2.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302   -0.5150    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.8848    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    1.1457    3.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    0.5184    6.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.3272    5.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.4726    5.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    0.7931    2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    1.2808    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    1.3263   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    1.6577   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    0.1048   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    2.0108    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943    3.3776    3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    3.7486    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375    4.8736    4.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    5.9370    6.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612    2.3649    6.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413    1.2546    5.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2113   -1.1603    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896    1.0897    4.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  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  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

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2024-05-15, 1421👍, 0💬