Molecule FYI-1002890

A

Molecule Summary:

ID: FYI-1002890
Names:
InChIKey: DZABBYYPQHZLHW-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCCC(=O)O)c(S(=O)(=O)Cc1ccccc1)cc2Cl

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

Molecule ID: FYI-1002890 Edit

Molecule Structure InChIKey: DZABBYYPQHZLHW-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCCC(=O)O)c(S(=O)(=O)Cc1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002890
FYIcenter.com

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    9.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5999    0.0000 O   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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  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
 16 21  2  0  0  0  0
 16 17  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002890-3D
FYIcenter.com

 49 50  0     0  0  0  0  0  0999 V2000
   -4.2084    2.5571   -1.7670 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    1.0721   -0.6245 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    0.3304    0.2823 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -0.1679   -0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    1.6668   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -0.4967    2.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5198   -0.2706    1.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0320    1.5712   -0.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.0576   -2.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -4.2961   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.3598    1.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -0.8332   -0.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    0.8553   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.2760    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.1084    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    1.6712   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    0.5597    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.2561    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    2.5218    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.5235   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -0.9954    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -3.3454    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -3.6864    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    3.2668   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    2.0057    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -4.2119   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    3.4958   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    2.2347    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    2.9800    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -4.5027   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    3.1956    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    1.9009    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    2.4313   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   -1.0126    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -2.9829    2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -4.2418    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -2.6845    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -2.7934    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -4.4323    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    3.6954   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.4216    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -3.4745   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -5.1383   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    4.0801   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    1.8326    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680   -0.5296   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191   -1.7895   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    3.1593    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -5.2587   -2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  6 21  2  0  0  0  0
  9 30  1  0  0  0  0
  9 49  1  0  0  0  0
 10 30  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 37  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  2  0  0  0  0
 25 41  1  0  0  0  0
 26 30  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2327👍, 0💬