Molecule FYI-1002812

A

Molecule Summary:

ID: FYI-1002812
Names:
InChIKey: QVLTZDXCCQBDLM-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCCO)c(NC1CCCCC1)cc2Cl

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

Molecule ID: FYI-1002812 Edit

Molecule Structure InChIKey: QVLTZDXCCQBDLM-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCCO)c(NC1CCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002812
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    9.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870   10.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    7.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   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
    6.0622    2.1000    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002812-3D
FYIcenter.com

 49 50  0     0  0  0  0  0  0999 V2000
    4.0736    2.2396   -0.2198 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -0.9147    0.1293 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -2.6658   -1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -2.3000   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220    0.0456   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -2.5524   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.0548   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -1.6192    0.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -0.8717    1.8292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    2.4567   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    3.1656    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    2.5940   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097    2.7567    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    2.1882   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    2.9311    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    0.5934   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -0.7686   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    1.5100   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -1.2139   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.2974   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    1.0647   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -1.7511   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -2.5268    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -2.0886    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -3.0305    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    2.9390   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    4.2483    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    2.9934    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1875    1.7109    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    1.1093   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654    2.3981   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    3.9985    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    2.5684    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3430    2.5781   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -2.2772    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7050   -2.5640    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6109   -4.0413   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -3.0689    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574   -1.7682    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773   -0.1648    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859   -3.1698   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  2  0  0  0  0
  6 25  1  0  0  0  0
  6 49  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 40  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
$$$$

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2023-04-26, 1926👍, 0💬