Molecule FYI-1012332

A

Molecule Summary:

ID: FYI-1012332
Names:
InChIKey: CLXXQEOJTIHIRO-DJKKODMXSA-N
SMILES: NS(=O)(=O)c2ccc(CC/N=C/c1cc(I)cc(I)c1O)cc2

Received at FYIcenter.com on: 2024-08-28

Molecule ID: FYI-1012332 Edit

Molecule Structure InChIKey: CLXXQEOJTIHIRO-DJKKODMXSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2ccc(CC/N=C/c1cc(I)cc(I)c1O)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012332
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    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  1  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  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 23 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012332-3D
FYIcenter.com

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.5784   -1.6379   -0.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.0009    0.1071 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    0.6397    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    0.0458    0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    0.4779   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    0.3400   -2.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.6796   -3.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    1.1571   -4.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.4999   -5.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733    2.9619   -5.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.1912   -7.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    4.4075   -7.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    4.8318   -9.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231    3.8978   -9.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    4.2896  -11.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    2.9042  -12.4446 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089    5.6015  -11.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    6.5319  -10.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    8.4834  -11.4160 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    6.1549   -9.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    7.0602   -8.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    1.3119   -3.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749    0.9727   -1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -1.8422    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -2.1992    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821   -0.0397   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    0.5600   -4.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    0.8389   -6.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    1.2715   -5.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    3.6218   -5.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    3.1759   -5.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    5.1721   -7.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716    2.8730   -9.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024    5.8947  -12.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    7.9358   -8.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    1.6849   -3.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    1.0865   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-28, 1227👍, 0💬