Molecule FYI-1003630

A

Molecule Summary:

ID: FYI-1003630
Names:
InChIKey: GGSFUVGMRGKPOM-UHFFFAOYSA-N
SMILES: Cn1nccc1c2cc(Cl)ccc2Oc4ccc(S(=O)(=O)Nc3cncs3)cc4C#N

Received at FYIcenter.com on: 2023-07-14

Molecule ID: FYI-1003630 Edit

Molecule Structure InChIKey: GGSFUVGMRGKPOM-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn1nccc1c2cc(Cl)ccc2Oc4ccc(S(=O)(=O)Nc3cncs3)cc4C#N

Download SDF Download SVG Structure in 2D SDF:

FYI-1003630
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.3140    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140    6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143    0.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388    6.3543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    5.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388    7.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    7.0543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1637    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3101    4.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6795    4.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3795    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427    6.9237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    3.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    6.3545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  3  0  0  0  0
  5  9  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 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 13 14  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003630-3D
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.8512   -4.7268    2.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -5.8077    2.8521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -6.9049    3.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -7.7377    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -7.1722    2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -5.9143    2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -4.9969    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -5.6030    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -4.8668   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007   -5.6497   -2.0070 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -3.5092   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -2.8860    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -3.5937    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -2.9205    2.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.5911    2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -1.1674    2.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    0.1909    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.1263    2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    2.8490    2.2581 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    2.9203    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    3.5145    1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    3.3135    3.8032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    4.4838    4.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    4.4915    5.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    5.7467    5.3863 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    6.6554    4.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    6.0631    4.0912 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.7126    2.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -0.6562    2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -1.0660    2.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.3872    2.9012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -5.1079    3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -4.3003    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -3.9990    3.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -8.7204    3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -7.6509    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -6.6783    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -2.9274   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.8218   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -1.8927    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    0.5047    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    3.5181    3.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    3.6180    5.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    7.7157    5.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    1.4526    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  2  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 2352👍, 0💬