Molecule FYI-1007739

A

Molecule Summary:

ID: FYI-1007739
Names:
InChIKey: FOLKMOHYRAYOBN-UHFFFAOYSA-N
SMILES: CN(C)C(=O)CCNC(=O)c1cc(Cl)ccc1S(C)(=O)=O

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007739 Edit

Molecule Structure InChIKey: FOLKMOHYRAYOBN-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)C(=O)CCNC(=O)c1cc(Cl)ccc1S(C)(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007739
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
   10.3556    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8597    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0495    1.3315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801    1.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    5.4931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2013    5.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 10  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007739-3D
FYIcenter.com

 38 38  0  0  0  0  0  0  0  0999 V2000
    1.2109   -2.1257   -4.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -1.8624   -4.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -2.3570   -5.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -1.0676   -3.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -0.6498   -2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -0.7315   -3.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.2172   -2.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    0.5326   -2.8228 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3455    0.5151   -3.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424    0.2669   -5.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835    0.8758   -3.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    1.5586   -4.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6675    1.9232   -4.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3037    2.7444   -6.3017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4951    1.6179   -3.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848    0.9306   -2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344    0.5486   -2.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0368   -0.4018   -1.3458 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730   -0.6592   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0858    0.4559   -0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591   -1.6993   -1.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -2.7508   -5.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -1.1733   -4.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -2.6325   -3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -2.9672   -6.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.9670   -5.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -1.5123   -6.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -0.2502   -4.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -1.6562   -3.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371   -0.2202   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.1685   -2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175    0.8719   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6896    1.7943   -5.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451    1.9009   -3.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6764    0.6986   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305    0.3086    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1653   -1.2250   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896   -1.2323    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 1312👍, 0💬