Molecule FYI-1004495

A

Molecule Summary:

ID: FYI-1004495
Names:
InChIKey: PEORKJDYDRSGSQ-UHFFFAOYSA-N
SMILES: O=C(CSc1snnc1c2ccc(Br)cc2Br)Nc3cccnc3Cl

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

Molecule ID: FYI-1004495 Edit

Molecule Structure InChIKey: PEORKJDYDRSGSQ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CSc1snnc1c2ccc(Br)cc2Br)Nc3cccnc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1004495
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 N   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 Cl  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-1004495-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -4.5124   -1.9893   -0.4764 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    3.6119    0.1735 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -1.5809   -0.5005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.7781    2.0841 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -3.1970   -0.3726 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    0.8550    2.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -0.4934    1.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -1.6700   -1.9505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.7099   -1.9275 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    0.8919   -1.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -0.1314   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -1.2512   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -1.9749    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -0.2873   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    1.1401   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -1.4747    2.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -0.2294    1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    0.4257    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    0.8282   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    2.2556   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    2.0997   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    1.7641    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.0438   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    2.6668   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    2.1847   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -1.2980    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -2.3549    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    1.2825   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    0.7102   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    3.2393   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962   -1.4510    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    2.1784    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    3.7149   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    2.8481   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1923👍, 0💬