Molecule FYI-1002761

A

Molecule Summary:

ID: FYI-1002761
Names:
InChIKey: SBAXUQWSKBCWBP-UHFFFAOYSA-N
SMILES: CS(=O)(=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O)c3ccncc3

Received at FYIcenter.com on: 2023-04-21

Molecule ID: FYI-1002761 Edit

Molecule Structure InChIKey: SBAXUQWSKBCWBP-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O)c3ccncc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002761
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002761-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.4368    0.2703    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    1.1505    1.6731 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.6701    2.1656    2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    1.4418    0.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    2.6917   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    3.0683   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    2.2893   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    2.8761   -0.9258 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    1.0701   -1.0319 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    2.0707    0.8837 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    4.3131   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    4.5786   -2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    5.2727   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    6.5566   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    7.4465   -2.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    7.0550   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    5.7805   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    4.8902   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    3.5365   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    3.1282   -0.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.1593    2.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653   -0.1983    4.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -1.3262    4.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -2.3783    4.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801   -2.2929    3.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -1.2108    2.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.9303    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -0.5701    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -0.1008    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    6.8649   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    8.4385   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    7.7402   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    5.4843   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    0.6017    4.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -1.4314    5.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -3.1628    2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -1.2149    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1704👍, 0💬