Molecule FYI-1002852

A

Molecule Summary:

ID: FYI-1002852
Names:
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(S(=O)(=O)C2CCCCC2)cc3Cl

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002852 Edit

Molecule Structure InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(S(=O)(=O)C2CCCCC2)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002852
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.4124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  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
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  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
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
  5 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002852-3D
FYIcenter.com

 56 58  0     0  0  0  0  0  0999 V2000
    4.2448    2.2640   -0.7534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    1.6971    1.5118 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -0.9487   -0.8564 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    0.7610    2.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    3.0301    1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -1.6814    2.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -2.2892   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.0240   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -1.7409    0.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663   -1.0601    0.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    1.8429    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    2.6696   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    2.4424    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    2.8594   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    2.6327   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    3.4563   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -2.6033    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -3.9165   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -1.8888    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289   -3.7272   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -1.7029   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -3.0245   -1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.9452    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -0.4416    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -1.3322    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    1.7674    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -1.0060    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -0.1838   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    1.2030   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    0.8276   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    2.1803   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    3.6537   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773    3.4113    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254    1.7967    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    1.8911   -2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    3.5104   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    1.6516   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776    3.1254   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447    3.5148   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    4.4828   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -2.8510    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -4.6268    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -4.3697    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -0.9118    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -2.4790    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -4.7041   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -3.1463   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275   -0.9902   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -1.2669   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754   -3.6803   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -2.8444   -2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -1.4142   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    2.8494    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -2.0884    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.9927    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858   -0.4440    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  6 25  2  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
  9 52  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2039👍, 0💬