Molecule FYI-1002806

A

Molecule Summary:

ID: FYI-1002806
Names:
InChIKey: MDLHQNNKYAWRKZ-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCO)c(NC1CCCCC1)cc2Cl

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002806 Edit

Molecule Structure InChIKey: MDLHQNNKYAWRKZ-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCO)c(NC1CCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002806
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6371    9.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    8.4003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    8.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371    8.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    7.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    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
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  5  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002806-3D
FYIcenter.com

 46 47  0     0  0  0  0  0  0999 V2000
   -3.2505    2.8116   -0.2398 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841   -0.1780   -0.2039 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -2.3487    1.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061   -1.4517    0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    1.0192    0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -2.4995   -1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.7607    0.6482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -2.5156   -0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -0.3624   -1.9007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    2.0786    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    2.5694   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    2.0467    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.8118   -1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    1.2910    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    1.8217   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.5410    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -0.7563    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    1.6279    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -0.9567    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.1349    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    1.4272    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805   -1.9173    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -3.6859   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -3.2696   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    2.7842    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    3.6329   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    2.5050   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    1.5934    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    3.0773    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    0.7757   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    2.2643   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    1.3844    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.2207    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    1.2160   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    2.8456   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.0472    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    2.6522    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -1.9707    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -2.1110   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -4.3216    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -4.2287   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    0.3831   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933   -1.3059   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -2.6632    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -4.1530   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -2.2432   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  2  0  0  0  0
  6 24  1  0  0  0  0
  6 46  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 39  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 1039👍, 0💬