Molecule FYI-1004762

A

Molecule Summary:

ID: FYI-1004762
Names:
InChIKey: HVNYYJJWBWMGCO-UHFFFAOYSA-N
SMILES: Br.O=C(NNc2nc(c1ccc(N(=O)=O)cc1)cs2)c4ccc3[nH]cnc3c4

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004762 Edit

Molecule Structure InChIKey: HVNYYJJWBWMGCO-UHFFFAOYSA-N

Molecule Structure SMILES String: Br.O=C(NNc2nc(c1ccc(N(=O)=O)cc1)cs2)c4ccc3[nH]cnc3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004762
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.1039    5.9662    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   12.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   12.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   14.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   11.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   11.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   10.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    9.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    9.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   10.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    7.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    7.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    5.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    4.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    3.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    1.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3931    0.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    2.9359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    6.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  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  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 22  1  0  0  0  0
 27 26  2  0  0  0  0
 27 19  1  0  0  0  0
 28 14  2  0  0  0  0
 28 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004762-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.8882    1.7882   -1.5030 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -0.9146    0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.7745    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.3276   -0.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -1.9489   -1.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -2.8341   -2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -3.3954   -2.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -4.3006   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710   -5.1017   -2.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -4.9891   -1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749   -5.7621   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1677   -6.6652   -2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3184   -7.4645   -2.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823   -7.3749   -0.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7355   -8.2305   -2.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -6.7727   -3.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -6.0037   -3.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -4.4335   -4.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -3.4258   -3.9255 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -0.0086    1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    0.4623    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    1.2105    3.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    1.4763    3.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    2.1647    4.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    2.1238    3.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759    1.4343    2.7192 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    1.0359    2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    0.2906    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    1.3948   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.2880   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -1.7932   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -4.3139   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1581   -5.6564   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514   -7.4589   -4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -6.1268   -4.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065   -5.0995   -5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    0.2525    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    1.5682    4.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    2.6298    5.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234    2.5899    4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -0.0189    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-05, 2317👍, 0💬