Molecule FYI-1004279

A

Molecule Summary:

ID: FYI-1004279
Names:
InChIKey: NFCADALEOGEXIF-UHFFFAOYSA-N
SMILES: NCC4=NC3C=C(NS(=O)(=O)c2ccc1[nH]ccc1c2)C=CC3N4

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

Molecule ID: FYI-1004279 Edit

Molecule Structure InChIKey: NFCADALEOGEXIF-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC4=NC3C=C(NS(=O)(=O)c2ccc1[nH]ccc1c2)C=CC3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004279
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   13.2124    7.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    6.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818    5.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   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  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
 17 12  2  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  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004279-3D
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
    3.1497    0.7325    0.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.3160   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.0881   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -2.3794   -1.6186 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713   -2.6959   -1.9124 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0585   -3.9723   -2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791   -3.9632   -2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -5.2317   -2.7582 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464   -6.0030   -4.2417 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039   -7.0550   -3.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -6.2895   -4.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0766   -4.7838   -5.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -3.9508   -6.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557   -3.0154   -6.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -2.9613   -6.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273   -2.1583   -7.5669 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5210   -2.4574   -7.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4909   -3.4772   -6.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276   -3.7988   -6.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796   -4.7359   -5.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914   -2.7444   -2.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089   -1.5242   -2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -1.4700   -2.6496 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4588   -0.4544   -1.8688 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    1.2052    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.4351   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.1236   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -1.0032    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -2.7396   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -4.8699   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343   -5.3251   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385   -4.0264   -6.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -2.3690   -7.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9477   -1.4558   -8.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3486   -1.9280   -7.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3577   -3.9453   -5.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0646   -5.4135   -4.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703   -2.8388   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1901   -0.6121   -2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -1.4077   -3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -0.0269   -1.1165 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  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 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, 2179👍, 0💬