Molecule FYI-1002128

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A

Molecule Summary:

ID: FYI-1002128
Names:
InChIKey: CULUWZNBISUWAS-UHFFFAOYSA-N
SMILES: O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2

Received at FYIcenter.com on: 2023-02-02

Molecule ID: FYI-1002128 Edit

Molecule Structure InChIKey: CULUWZNBISUWAS-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002128
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
   11.3886    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1762    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9636    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9636    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1762    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3886    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    3.6222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.5589    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  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 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002128-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
    0.3274   -1.8957   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    2.8575    0.8236 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6654    1.4231    0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.6047    0.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.6118    1.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.0137   -0.7951 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    1.7045    0.5755 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5877   -1.2773    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -1.9123    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -1.6289    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.6973    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.7341    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.2297   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    0.0521    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -0.3104   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.2062   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    1.1882    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    0.8259   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    1.5753   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -2.2144    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -0.6688    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.3803    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -2.6627   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -1.3682    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -2.3033   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.2376    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.8856   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -0.2858   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    1.7722    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    1.1270   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    2.4600   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2023-04-04, 839👍, 0💬