Molecule FYI-1002809

A

Molecule Summary:

ID: FYI-1002809
Names:
InChIKey: ZYZYGWWRCWBUMZ-UHFFFAOYSA-N
SMILES: CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl

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

Molecule ID: FYI-1002809 Edit

Molecule Structure InChIKey: ZYZYGWWRCWBUMZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002809
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    3.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    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
  2  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
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002809-3D
FYIcenter.com

 36 36  0     0  0  0  0  0  0999 V2000
   -2.7052    3.6135   -0.0881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9719   -1.2402   -0.1823 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -2.6174    0.1667 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719   -0.1498    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    2.9272    1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -2.8944    0.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -3.2079    0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -2.0599   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    1.8888   -0.7229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -2.9844   -1.4869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    2.5776   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    1.8506    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.3115    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.8792    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    0.4541   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -0.0773    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    2.1241    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152    1.8984   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -0.2922   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    1.0966   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -1.4167   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -1.9229    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    3.5878   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    2.6725   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101    2.4402    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    1.7749    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    1.2034   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -0.1647   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    0.5177   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -0.5242    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324    1.5550   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -3.2650   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -3.4784   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -1.2788    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -2.9355    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909   -1.9558    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  8 21  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

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2023-04-26, 444👍, 0💬