Molecule FYI-1002816

A

Molecule Summary:

ID: FYI-1002816
Names:
InChIKey: CFAJZNAOOOFZDC-UHFFFAOYSA-N
SMILES: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc2ccccc2

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

Molecule ID: FYI-1002816 Edit

Molecule Structure InChIKey: CFAJZNAOOOFZDC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002816
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  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
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002816-3D
FYIcenter.com

 48 49  0     0  0  0  0  0  0999 V2000
   -4.1218   -2.7809    0.1645 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403    0.2459   -0.0524 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    2.5858   -1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    1.5231   -0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -0.9307   -0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -0.8850   -0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674    2.0171    0.7613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152    0.4473    1.6206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.6933   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -0.6149   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    2.7406    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    3.0989    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -0.1232   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.9391   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    3.8807    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    1.8465   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -2.2078    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791   -1.6772    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -1.4314    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -2.1728    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    3.4743   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -2.2413   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.0717    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -2.2088   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301   -2.0392    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -2.1075    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    2.4684   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    1.8473    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    3.9784    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    3.3422    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    1.9647   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    4.1722    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    4.7590   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.0987   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    1.3589    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -2.8284   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -2.7040    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -2.7068    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    3.2031   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053    4.3025   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    2.6174    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -2.3181   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -2.0149    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950    1.3988    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560   -0.2786    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -2.2614   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -1.9596    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155   -2.0815    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 20  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 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2614👍, 0💬