Molecule FYI-1004447

A

Molecule Summary:

ID: FYI-1004447
Names:
InChIKey: CCRGEJPCQHAZRT-UHFFFAOYSA-N
SMILES: Cc3c(Nc2cc(NC(=O)c1ccc(O)cc1)ccn2)cnc4[nH]ccc34

Received at FYIcenter.com on: 2023-09-06

Molecule ID: FYI-1004447 Edit

Molecule Structure InChIKey: CCRGEJPCQHAZRT-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3c(Nc2cc(NC(=O)c1ccc(O)cc1)ccn2)cnc4[nH]ccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004447
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    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
    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
    0.0000    0.0000    0.0000 O   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
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    8.4871    2.1000    0.0000 C   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
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1245    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4559    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2788    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4559    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  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  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  1  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 21  1  0  0  0  0
 26 25  2  0  0  0  0
 26 18  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004447-3D
FYIcenter.com

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.2315    0.3232   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613   -0.8655   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.1487   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -2.3866   -0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -3.6046   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -3.8832    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -4.9888    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784   -5.2937    1.7860 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -5.3524    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7257   -5.1763    0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816   -5.5845    2.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -6.3046    3.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3669   -6.5471    4.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6749   -6.0573    4.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478   -6.2796    5.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   -5.3388    3.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -5.1138    2.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -5.7956   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -5.5057   -1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -4.4226   -1.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -3.1725   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -3.0920   -1.9293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -1.8650   -1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4686   -1.9791    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677   -3.2006    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356   -5.2669    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -6.7195    3.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122   -7.1318    5.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1715   -4.9788    3.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4144   -6.6557   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8173   -4.1842   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5783    1.3222   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2131👍, 0💬