Molecule FYI-1006497

A

Molecule Summary:

ID: FYI-1006497
Names:
InChIKey: LJPCBEWTALOSFV-UHFFFAOYSA-N
SMILES: O=C4COc1c(cccc1C(=O)Nc2c(F)cc(F)cc2c3ccccc3)N4

Received at FYIcenter.com on: 2023-12-29

Molecule ID: FYI-1006497 Edit

Molecule Structure InChIKey: LJPCBEWTALOSFV-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4COc1c(cccc1C(=O)Nc2c(F)cc(F)cc2c3ccccc3)N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006497
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.4000    0.0000 F   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  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
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 26 20  1  0  0  0  0
 27 11  1  0  0  0  0
 28  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006497-3D
FYIcenter.com

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.6335   -1.1468    1.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -0.5870    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    0.9274    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    1.4994    1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    0.7147    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -0.6622    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -1.4441   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -0.8549   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    0.5050   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.2990   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    2.7483    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    3.0908    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    3.6245    0.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    5.0206    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    5.7018    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    5.0228    2.5579 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    7.0770    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    7.7813    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    9.1121    0.3067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    7.1317   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    5.7280   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    5.0872   -2.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    3.9922   -2.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    3.3665   -3.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    3.8577   -4.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    4.9712   -4.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    5.5671   -3.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -1.2921    0.8029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    1.2777    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    1.3384    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -2.5093   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -1.4541   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.9547   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    3.2619    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    7.5869    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    7.7503   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    3.5987   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    2.4961   -4.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    3.3770   -5.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    5.3733   -5.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    6.4146   -3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -2.2961    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 1649👍, 0💬