Molecule FYI-1002746

A

Molecule Summary:

ID: FYI-1002746
Names:
InChIKey: HHTFGKSEYCDOAY-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c4c(F)c(F)c(S(=O)(=O)CCc1ccccc1)c(NC3Cc2ccccc2C3)c4F

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002746 Edit

Molecule Structure InChIKey: HHTFGKSEYCDOAY-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c4c(F)c(F)c(S(=O)(=O)CCc1ccccc1)c(NC3Cc2ccccc2C3)c4F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002746
FYIcenter.com

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.1244    5.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.9793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    7.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.7793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.1793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.7793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    9.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    9.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.6793    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  2  2  0  0  0  0
  5  2  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  1  0  0  0  0
 10  8  2  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  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
 22 11  2  0  0  0  0
 22  5  1  0  0  0  0
 23 22  1  0  0  0  0
 24 10  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002746-3D
FYIcenter.com

 55 58  0     0  0  0  0  0  0999 V2000
    0.1126   -1.4114    1.8640 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983   -0.0423   -1.2109 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    1.8985   -0.1021 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -3.3173    0.7494 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   -2.7411   -0.5774 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -0.2918    2.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -2.7361    2.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1047   -1.1731   -1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372    1.2895   -0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.3621    1.2428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    0.0171   -2.8225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    2.6527    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    3.5591    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    2.4777   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    3.2904    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    2.6796   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.3247    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -1.0038    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    3.6097    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    2.3755   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    0.6207    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.5225    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    3.2957    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    2.6832   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -2.0363    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -0.4119   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -1.8745    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -1.7404   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893   -1.9254    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -3.1217   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128   -0.7761   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -3.1686   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -0.8229   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -2.0192   -1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203    3.1618    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    3.3204    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    4.6149    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    3.2720   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126    1.5062   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    1.1391    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    4.0922    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    1.9103   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -0.5549    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -2.2813   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    3.5318    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    2.4520   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -1.1498    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -2.8402    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -4.0231   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222    0.1564    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9096   -0.7460   -3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    0.9367   -3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -4.0999   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    0.0716   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -2.0556   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 40  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  2  0  0  0  0
 31 50  1  0  0  0  0
 32 34  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 502👍, 0💬