Molecule FYI-1001290

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Molecule Summary:

ID: FYI-1001290
SMILES: COc1ccc2c(c1)cc(C1C(C#N)=C(N)N(c3cccnc3)C3=C1C(=O)CCC3)c1nnnn12

Received at FYIcenter.com on: 2022-05-02

Molecule ID: FYI-1001290 Edit

Molecule Structure SMILES String: COc1ccc2c(c1)cc(C1C(C#N)=C(N)N(c3cccnc3)C3=C1C(=O)CCC3)c1nnnn12

Download SDF Download SVG Structure in 2D SDF:

FYI-1001290
FYIcenter.com

 35 40  0  0  0  0  0  0  0  0999 V2000
   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782    8.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704    8.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    7.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   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  2  0  0  0  0
  5  4  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
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
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 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 35 31  1  0  0  0  0
 35  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001290-3D
FYIcenter.com

 55 60  0  0  1  0  0  0  0  0999 V2000
    2.7519   -8.0193    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793   -7.4912    1.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -6.1485    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -5.1999    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -3.8445    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -3.4649    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -4.4057    2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -5.7479    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -3.9597    2.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961   -2.6513    3.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.2622    3.9177 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9258   -1.5666    3.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4436   -2.3665    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8732   -3.0301    0.8718 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3754   -0.3019    3.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2336    2.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8832    0.4419    4.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3804    1.7839    4.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5531    2.7194    3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1170    3.9764    3.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4334    4.3169    5.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703    3.4792    6.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7831    2.2417    5.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389   -0.1730    5.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168   -1.4453    5.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -2.1451    6.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -3.3223    5.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381   -1.4159    7.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0472    7.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294    0.6264    6.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -1.6980    2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282   -0.3809    2.3156 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -0.0082    1.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -1.0647    1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7024   -9.1045    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681   -7.8125   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4082   -6.4992    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368   -4.7293    3.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173   -3.1658    4.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749   -0.3949    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2685    2.4736    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042    4.6698    3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8462    5.2913    5.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7625    1.5990    6.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249   -1.5663    8.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -1.8439    7.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0473    0.6569    7.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  2  0  0  0  0
  6 35  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 13  1  0  0  0  0
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 17 24  1  0  0  0  0
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 19 20  2  0  0  0  0
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 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 28 50  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
$$$$

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2022-05-15, 512👍, 0💬