Molecule FYI-1001789

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A

Molecule Summary:

ID: FYI-1001789
SMILES: CC1=C(C=C(C=C1Cl)S(=O)(=O)O)N=NC2=CC=C(C3=CC=CC=C32)O.[Na+]

Received at FYIcenter.com on: 2022-12-08

Molecule ID: FYI-1001789 Edit

Molecule Structure SMILES String: CC1=C(C=C(C=C1Cl)S(=O)(=O)O)N=NC2=CC=C(C3=CC=CC=C32)O.[Na+]

Download SDF Download SVG Structure in 2D SDF:

FYI-1001789
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.9724    7.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    8.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    7.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    7.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    9.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   10.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   10.5509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    9.7088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7135    8.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   11.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503   10.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    5.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    5.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2335    5.8857    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 14 13  2  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
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001789-3D
FYIcenter.com

 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.6331   -0.2853    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -0.1061    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    1.1763   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.2560   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    0.1223   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -1.1368   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.2462   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -2.8461    0.3676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    0.3324   -1.4694 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    1.4899   -2.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    0.2504   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.9405   -2.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    2.3565    0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    3.3820   -0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    4.6170   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    4.9130    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    6.1787    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    7.1626   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    6.9148   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    7.9152   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    7.6725   -2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    6.4179   -2.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    5.4101   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    5.6270   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    8.4123   -0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151    0.7021    1.8328 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.0660    0.6495    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -0.9770    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -0.6849   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    2.2255   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -2.0252   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -0.6724   -3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    4.1578    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    6.3872    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    8.9082   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    8.4634   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    6.2206   -3.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    4.4368   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529    8.4228    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-06, 1034👍, 0💬