Molecule FYI-1003649

A

Molecule Summary:

ID: FYI-1003649
Names:
InChIKey: HWZRSTGNKARGTN-UHFFFAOYSA-N
SMILES: N#Cc2cc(S(=O)(=O)Nc1ncns1)ccc2Oc3ccc(Cl)cc3c4ccn[nH]4

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

Molecule ID: FYI-1003649 Edit

Molecule Structure InChIKey: HWZRSTGNKARGTN-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc2cc(S(=O)(=O)Nc1ncns1)ccc2Oc3ccc(Cl)cc3c4ccn[nH]4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003649
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4872    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    7.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    8.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277   10.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    9.8467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    1.3315    0.0000 C   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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 17 18  1  0  0  0  0
  9 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
 19 23  1  0  0  0  0
 19 20  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  3  0  0  0  0
 15 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
 18 30  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003649-3D
FYIcenter.com

 41 44  0     0  0  0  0  0  0999 V2000
   -4.2550   -4.1791   -1.4791 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    1.8165   -1.0928 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -2.4214   -1.2213 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    0.3956    1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    2.6797   -2.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    2.2978    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    0.3038   -1.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    1.7471    0.7593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    2.8888    0.5396 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369   -0.7030    0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -3.0194    0.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -0.0059    3.8869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    1.3941   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -0.4898   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.7199    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -0.6642    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    1.0202    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    1.4311   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    0.6832    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    1.0938   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.8082   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -1.5765   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -1.9251    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -2.8375   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -3.0119   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    1.3750   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -0.8101   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760    2.6555   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    0.3027    2.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336   -1.9692    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    1.0089    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    1.7143   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    1.1384   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -1.4567   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -2.0840    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    0.0648   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -3.9892   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696    0.9382   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    1.6808    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    3.4288   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -2.1203    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  7 27  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 39  1  0  0  0  0
  9 28  2  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 30  2  0  0  0  0
 12 29  3  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 29  1  0  0  0  0
 20 33  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 37  1  0  0  0  0
 26 28  1  0  0  0  0
 26 38  1  0  0  0  0
 28 40  1  0  0  0  0
 30 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 2023👍, 0💬