Molecule FYI-1007421

A

Molecule Summary:

ID: FYI-1007421
Names:
InChIKey: CVQFRAYLNRYJHG-HBVMVRLTSA-N
SMILES: O=C(N[C@H]2C(O)O[C@H](CNS(=O)(=O)c1cccc(Cl)c1Cl)[C@@H](O)[C@@H]2O)c3ccc(Cl)s3

Received at FYIcenter.com on: 2024-02-22

Molecule ID: FYI-1007421 Edit

Molecule Structure InChIKey: CVQFRAYLNRYJHG-HBVMVRLTSA-N

Molecule Structure SMILES String: O=C(N[C@H]2C(O)O[C@H](CNS(=O)(=O)c1cccc(Cl)c1Cl)[C@@H](O)[C@@H]2O)c3ccc(Cl)s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007421
FYIcenter.com

 31 33  0  0  1  0  0  0  0  0999 V2000
   12.1244    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.2835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4832    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    1.3588    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    2.2529    0.0000 S   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  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 20 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24 25  1  1  0  0  0
 26  2  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007421-3D
FYIcenter.com

 48 50  0     1  0  0  0  0  0999 V2000
   -4.5427    2.3887   -1.3024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026    3.5336    1.1868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7720    1.5319   -0.2988 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971   -0.7836   -1.6754 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703    1.8253    0.2573 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.1443   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -1.8978    2.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -2.9368    1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -0.8080   -1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -2.2207   -1.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632   -0.0510   -2.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    1.8400    0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.3813    0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   -0.4066   -1.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -1.6634    0.9798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0447   -1.6194    1.1174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0973   -0.3295    0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6158   -1.1108   -0.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3502    0.0833   -0.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1165   -0.8937    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    0.7254    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -0.0605   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7824    0.5146    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    1.3196   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008   -0.9257    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4190   -0.6341   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226    1.8348    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5199   -0.4105    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186   -0.4355   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1982    0.8574   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6308    0.9698    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -2.4997    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -0.9786    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.4362    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -1.8384   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    1.0860   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -0.1312    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -1.8265    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.2560   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -1.1642    2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    0.4607   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -3.5074    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -0.3141   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -2.0049    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306   -1.5836   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9928   -1.0838    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071   -1.2067   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1951    1.3531    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 16  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  1  0  0  0  0
  9 43  1  0  0  0  0
 12 21  2  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 39  1  0  0  0  0
 14 20  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 44  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 204👍, 0💬