Molecule FYI-1004499

A

Molecule Summary:

ID: FYI-1004499
Names:
InChIKey: AUVCDSMMAZFCQP-UHFFFAOYSA-N
SMILES: O=C(CSc1snnc1c2ccc(Br)cc2Br)Nc3nccs3

Received at FYIcenter.com on: 2023-09-10

Molecule ID: FYI-1004499 Edit

Molecule Structure InChIKey: AUVCDSMMAZFCQP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CSc1snnc1c2ccc(Br)cc2Br)Nc3nccs3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004499
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.8532    7.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    5.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5570    5.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7938    7.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244    7.2317    0.0000 S   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    4.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4561    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
    5.1907    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
    6.2312    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
  8  4  1  0  0  0  0
  9  2  1  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 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 11  2  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 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 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004499-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
   -3.1460    1.4402   -2.3548 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    4.5720    0.0848 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -2.0934   -1.0051 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -2.6172    0.1329 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.0120    0.7339 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -3.2786   -0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -0.2416    0.8792 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -1.1396    0.3647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -1.4087    0.8608 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -1.1479   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    0.8374    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -0.3243    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -1.5699   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    1.7085   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    1.0797    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -2.6234    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294    2.8216   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    2.1927    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    3.0638    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -2.4016   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -0.5850    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    0.9625    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   -0.2591   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    0.4128    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -3.6868    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472   -2.0684    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    3.5031   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    2.3677    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.5135    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    1.8006    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003   -0.5548   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
 10 21  2  0  0  0  0
 10 23  1  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 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 22 23  2  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
$$$$

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2023-09-16, 3346👍, 0💬