Molecule FYI-1004489

A

Molecule Summary:

ID: FYI-1004489
Names:
InChIKey: CLXCUGSDEMVNIM-UHFFFAOYSA-N
SMILES: O=C(CSc1snnc1c2ccc(Br)cc2Br)Nc3ccccc3F

Received at FYIcenter.com on: 2023-09-08

Molecule ID: FYI-1004489 Edit

Molecule Structure InChIKey: CLXCUGSDEMVNIM-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CSc1snnc1c2ccc(Br)cc2Br)Nc3ccccc3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1004489
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.8531    7.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.8394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    5.7088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    1.0083    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2311    0.0000    0.0000 Br  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  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
 17 13  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
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004489-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
   -4.5287   -1.9462   -0.4871 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746    3.6548    0.2121 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -1.7972    2.0680 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -3.2073   -0.4030 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -1.3583   -0.4372 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    0.8165    2.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -0.5420    1.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -1.6533   -1.9655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -2.7026   -1.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -0.1139   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -1.2418   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -1.9808    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -1.5178    2.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -0.2549   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.1503   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    0.3754    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.2725    1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    0.8681   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    2.2734   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    2.1322   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -0.0653   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    1.7231    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    0.8413   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    2.6298   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    2.1890   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -1.3504    3.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -2.4033    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    1.2812   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -1.5035    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    0.7618   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    3.2512   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    2.1405    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.4979   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    3.6792   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164    2.8949   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 2252👍, 0💬