Molecule FYI-1004280

A

Molecule Summary:

ID: FYI-1004280
Names:
InChIKey: LOTWASIUGUPEBR-UHFFFAOYSA-N
SMILES: NCC4=NC3C=C(NS(=O)(=O)c1cccc2[nH]ccc12)C=CC3N4

Received at FYIcenter.com on: 2023-08-25

Molecule ID: FYI-1004280 Edit

Molecule Structure InChIKey: LOTWASIUGUPEBR-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC4=NC3C=C(NS(=O)(=O)c1cccc2[nH]ccc12)C=CC3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004280
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.0580    9.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    9.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    7.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    7.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    6.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  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 12  2  0  0  0  0
 14 13  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
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20  5  1  0  0  0  0
 21 20  1  0  0  0  0
 21  3  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004280-3D
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
    2.9433    0.5556    0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -0.5274   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -1.0127   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -2.2753   -1.8048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -2.2896   -2.2556 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3857   -3.3732   -3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420   -3.0815   -3.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597   -4.2088   -3.6802 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6942   -4.7390   -5.2666 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -5.5923   -5.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -5.2405   -5.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -3.2973   -6.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3045   -2.8989   -7.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377   -1.8108   -8.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8068   -1.0825   -7.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358   -1.4884   -6.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8352   -0.9608   -6.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3207   -1.6831   -5.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4322   -2.7021   -5.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3446   -2.5861   -5.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408   -1.7638   -3.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4697   -0.6860   -2.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   -0.9060   -2.8671 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2617   -0.1257   -1.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    0.8200    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.3731   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.1693   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.3576    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -2.3742   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571   -4.3677   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3584   -4.2104   -3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -3.4520   -7.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838   -1.5320   -8.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660   -0.2403   -8.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2930   -0.1640   -6.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2639   -1.4229   -4.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615   -3.4566   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177   -1.6581   -3.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    0.3048   -2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281   -0.7936   -3.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    0.2990   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  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
 12 20  2  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 2848👍, 0💬