Molecule FYI-1009947

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A

Molecule Summary:

ID: FYI-1009947
Names:
InChIKey: KQEPIRKXSUIUTH-UHFFFAOYSA-N
SMILES: O=C3CSC(c1ccccc1Cl)c2cc(Cl)ccc2N3

Received at FYIcenter.com on: 2024-05-20

Molecule ID: FYI-1009947 Edit

Molecule Structure InChIKey: KQEPIRKXSUIUTH-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C3CSC(c1ccccc1Cl)c2cc(Cl)ccc2N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009947
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9259    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    1.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    4.9145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0394    3.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    0.5396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 12 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
  9 16  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009947-3D
FYIcenter.com

 31 33  0     1  0  0  0  0  0999 V2000
    1.4697   -0.5118    2.6186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    4.3358   -0.7925 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -2.0312   -1.5126 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -3.2215    0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -0.9587    0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -0.8490   -0.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7305    0.3756   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -0.5637   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    0.2770    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    1.6528   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -2.0165   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    1.4324    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   -2.1357   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.4007    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -0.4696   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    2.7947   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    2.6873    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -0.1411    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -0.2101   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -0.0458   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -1.4457    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    1.7743   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -2.8723   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -1.1226   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -0.9647    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    1.3598    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -0.5489   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    3.5684    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -0.0099    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -0.1262   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    0.1586   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-29, 208👍, 0💬