Molecule FYI-1002848

A

Molecule Summary:

ID: FYI-1002848
Names:
InChIKey: XESFZDLAWXFOQS-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCO)c(S(=O)(=O)C1CCCCC1)cc2Cl

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

Molecule ID: FYI-1002848 Edit

Molecule Structure InChIKey: XESFZDLAWXFOQS-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCO)c(S(=O)(=O)C1CCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002848
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.7751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
  7 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 15 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002848-3D
FYIcenter.com

 47 48  0     0  0  0  0  0  0999 V2000
    3.4514   -2.7438    0.4705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -0.4731    1.5175 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    0.0760   -0.6461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -1.5984    2.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    0.8420    1.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    2.8836    1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    1.4753   -0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -0.9567   -0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    2.1199   -1.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    2.3210   -0.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -0.2908   -2.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -0.9267    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -2.2126   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -1.0651    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -2.6578   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5654   -1.5113   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -2.7941   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -0.3079    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    0.9115    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -1.4277    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    1.0110   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -1.3283    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.1089   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    2.1025    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    3.4673   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    3.1932   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -0.1109   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -2.0755   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -3.0214    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -0.1122    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -1.7927    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -3.6151   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.9284   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -0.7164   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077   -1.6661   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822   -3.0472   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450   -3.6230   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.3828    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    1.9662   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    1.6451   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    3.6772   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    4.3286   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.4813   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.1807   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    4.0775   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    2.9215    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    1.9700   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  6 24  2  0  0  0  0
  9 26  1  0  0  0  0
  9 47  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 40  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2159👍, 0💬