Molecule Editor

Molecule ID: FYI-1015443 Edit

Molecule Structure InChIKey: ZRKRDDWFLDTGAB-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC2CN=C(C(=O)Nc1ccc(Cl)cc1O)C=N2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015443
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   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
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   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
    2.4248    0.0000    0.0000 C   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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   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  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  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
 11 10  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  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
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015443-3D
FYIcenter.com

 41 42  0  0  1  0  0  0  0  0999 V2000
    0.7322    2.8396    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    2.7738    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    3.8810   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    3.8932   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    2.6407   -1.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910    2.6807   -0.8978 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0311    2.7178    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123    1.5254    1.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    0.4430    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127   -0.8767    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -1.8851    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -0.7840    2.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -1.8635    3.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -3.2002    2.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   -4.2307    3.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -3.9215    4.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -5.1962    5.0415 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -2.5966    4.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -1.5741    3.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924   -0.2646    4.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1127    0.4641   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465    1.5051   -1.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3641    3.7836    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    1.7911   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    2.8580    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    4.8546   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    3.7861   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    4.0901    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108    4.7291   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    2.4838   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752    3.5602   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800    3.6158    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    2.7710    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    0.1510    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -3.4873    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -5.2612    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -2.3749    5.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -0.2326    5.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -0.4844   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  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
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
M  END
$$$$