Molecule FYI-1009425

A

Molecule Summary:

ID: FYI-1009425
Names:
InChIKey: DKQVREVADFRUBR-AWQFTUOYSA-N
SMILES: Cc3cc(NS(=O)(=O)c2ccc(/N=C/c1cc(Cl)cc(Br)c1O)cc2)no3

Received at FYIcenter.com on: 2024-05-09

Molecule ID: FYI-1009425 Edit

Molecule Structure InChIKey: DKQVREVADFRUBR-AWQFTUOYSA-N

Molecule Structure SMILES String: Cc3cc(NS(=O)(=O)c2ccc(/N=C/c1cc(Cl)cc(Br)c1O)cc2)no3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009425
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.1277    3.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.0624    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    9.2624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    5.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.9624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  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  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23 18  1  0  0  0  0
 24 16  2  0  0  0  0
 25 16  2  0  0  0  0
 26 15  1  0  0  0  0
 27 26  2  0  0  0  0
 27 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009425-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.6523    1.1082   -3.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -0.2147   -3.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.6898   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -2.0524   -2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -2.9451   -1.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -3.1986    0.0723 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -4.2076    0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -1.9116    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -3.9397    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -5.3329    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340   -5.9270    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5954   -5.1512    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998   -5.6838    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1391   -6.8453    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4789   -7.4778    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5515   -6.7799    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7956   -7.4011   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1157   -6.5423   -0.7698 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -11.9836   -8.7137    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9168   -9.4028    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1875  -11.1945    1.4908 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -9.6667   -8.7886    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6196   -9.4614    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497   -3.7580    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -3.1492    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -2.4127   -3.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004   -1.2378   -3.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    1.8366   -3.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    1.4771   -3.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    1.0574   -4.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.1465   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -3.7992   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -5.9681   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020   -7.0098   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3548   -7.4289    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4160   -5.7597   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9557   -9.1886    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9500  -10.3281    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3392   -3.1382    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -2.0656    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-15, 176👍, 0💬