Molecule FYI-1005683

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A

Molecule Summary:

ID: FYI-1005683
Names:
InChIKey: JEDSDGCQNYRUAI-UHFFFAOYSA-N
SMILES: COc2cccc(NC(=O)Nc1ccnc(Cl)c1)c2

Received at FYIcenter.com on: 2023-11-10

Molecule ID: FYI-1005683 Edit

Molecule Structure InChIKey: JEDSDGCQNYRUAI-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cccc(NC(=O)Nc1ccnc(Cl)c1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005683
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    1.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    3.8640    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005683-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
   -6.4629    1.8596   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    1.4616   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -1.5222   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.4827    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    0.5434    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577   -0.5693   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.0504    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.9831    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.5511    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.3143    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -0.8136    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -1.7462   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -0.2957    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -1.1746   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740    0.7271   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -1.4888   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464    0.9511   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    2.0488    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    1.4913    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -2.0976    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -1.2178   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794   -2.8089   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.5447    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986    2.2005    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -2.0029   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -2.5223   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224    1.8124   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    0.3786   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593    0.3787    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2023-11-18, 331👍, 0💬