Molecule FYI-1009315

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A

Molecule Summary:

ID: FYI-1009315
Names:
InChIKey: CNZKRBCIBURZBT-UHFFFAOYSA-N
SMILES: O=C(Nc2ccc1[nH]nnc1c2)c3cccnc3Cl

Received at FYIcenter.com on: 2024-05-08

Molecule ID: FYI-1009315 Edit

Molecule Structure InChIKey: CNZKRBCIBURZBT-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2ccc1[nH]nnc1c2)c3cccnc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1009315
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    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
    3.3668    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
    0.8229    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  1 15  1  0  0  0  0
  1 11  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 12 16  1  0  0  0  0
  3 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009315-3D
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.1354    0.2660   -0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    0.0849   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -1.1478    0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -2.4062   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -2.5928   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -3.8325   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852   -4.8756   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -6.1808    0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -6.8182    0.8505 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -5.9430    1.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -4.7432    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -3.4996    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    1.3011    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    2.4542   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    3.6495   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.6606    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    2.5763    1.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    1.4266    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    0.1622    1.9236 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -1.1634    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -1.7725   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -3.9532   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -6.6887   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -3.4029    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    2.4259   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    4.5484   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    4.5694    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  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 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

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2024-05-15, 173👍, 0💬