Molecule FYI-1002904

A

Molecule Summary:

ID: FYI-1002904
Names:
InChIKey: VSGAQEPRDWDRPO-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCCC(=O)O)c(SCc1ccccc1)cc2Cl

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002904 Edit

Molecule Structure InChIKey: VSGAQEPRDWDRPO-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCCC(=O)O)c(SCc1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002904
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.2746   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 S   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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   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  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 21  2  0  0  0  0
 22  5  1  0  0  0  0
 23 22  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002904-3D
FYIcenter.com

 47 48  0     0  0  0  0  0  0999 V2000
    4.4731   -2.7967    0.8954 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    0.2963    0.5618 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -1.7036   -1.2097 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    1.0847   -2.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    1.4956   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788   -0.8277    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    2.6818    2.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    2.7500    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    2.3139   -0.6095 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    0.7362    2.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.2191   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    3.3681   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    3.0892   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -1.1166   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -0.2841    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    0.6353   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    1.2408   -1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    2.9384    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   -2.0360   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -1.6198    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -1.4679    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -1.8970    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    2.7713    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -1.0862   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -3.1055    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979   -1.4839   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255   -3.5033    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264   -2.6925   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    4.2840   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    3.5218   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    3.9096   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    2.1796   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585    1.6793   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    2.3521    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6898    2.0629    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -3.0792   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8534   -2.0289    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4647    0.1500    2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    1.7379    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995   -0.8521   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -4.4445    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616   -3.0021   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119    2.5892    2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 47  1  0  0  0  0
  8 23  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 33  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1942👍, 0💬