Molecule FYI-1002854

A

Molecule Summary:

ID: FYI-1002854
Names:
InChIKey: AUBRGAXHAIBSRT-UHFFFAOYSA-N
SMILES: COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC2CCCCC2

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

Molecule ID: FYI-1002854 Edit

Molecule Structure InChIKey: AUBRGAXHAIBSRT-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002854
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
   14.5491    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002854-3D
FYIcenter.com

 53 54  0     0  0  0  0  0  0999 V2000
   -4.6183    2.3484    0.4477 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    1.4404   -2.0985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -0.8077    1.0781 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -1.6835   -2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    0.1138    0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870   -2.2062    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.9094    1.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -1.5963   -0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -2.3015   -0.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562   -0.7189    2.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.7920   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.8557   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    3.0943   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.2081   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.4437    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    3.4996    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    0.7832   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -0.5796   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    1.6747   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -1.0507   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.1592    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    1.2036   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -1.5559   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -3.2888   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -2.6943   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -2.0750    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -1.5239    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041   -0.3066    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.9648   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    2.6090   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    0.8917   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    3.0160    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    3.9241   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.3045   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    1.3913    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    2.6949    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9800   -3.7520   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -4.0643    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -2.1353    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -1.9308   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -3.4837   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   -2.8330    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -1.2502    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -0.0152    3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -1.6004    3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410    0.1823    3.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.4484    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841   -1.0727    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 27  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 44  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

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2023-05-09, 1603👍, 0💬