Molecule FYI-1007573

A

Molecule Summary:

ID: FYI-1007573
Names:
InChIKey: BZHDPIVTQKXAQQ-UHFFFAOYSA-N
SMILES: Brc4cccc(Nc2ncnc3cc1[nH]cnc1cc23)c4

Received at FYIcenter.com on: 2024-03-04

Molecule ID: FYI-1007573 Edit

Molecule Structure InChIKey: BZHDPIVTQKXAQQ-UHFFFAOYSA-N

Molecule Structure SMILES String: Brc4cccc(Nc2ncnc3cc1[nH]cnc1cc23)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007573
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.2157    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  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  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  2  0  0  0  0
 21  6  2  0  0  0  0
 21  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007573-3D
FYIcenter.com

 31 34  0     0  0  0  0  0  0999 V2000
    5.2509   -0.9926   -2.2257 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    2.2174   -0.3420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    0.5240    0.6794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213    0.4490   -0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -2.6886    0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -1.7959    0.6915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -0.3130    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    1.1261   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -1.4456    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    0.0372   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    0.9978    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -0.5640    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -1.2595   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    0.6575    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.7614   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -2.7973    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.0992   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    1.5481    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    0.0332   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    1.6806    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    0.9232   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    1.8843    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -2.1179   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    3.1858   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    1.2714    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    2.4334   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -3.8028    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -0.7854   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.1443    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    2.3734    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807    1.0385   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
$$$$

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2024-03-17, 175👍, 0💬