Molecule FYI-1004017

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A

Molecule Summary:

ID: FYI-1004017
Names:
InChIKey: DFZFONMFFWUHJV-UHFFFAOYSA-N
SMILES: N#Cc3ccc(CSc2nnc(c1cccnc1)o2)cc3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004017 Edit

Molecule Structure InChIKey: DFZFONMFFWUHJV-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3ccc(CSc2nnc(c1cccnc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004017
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
   12.5340    9.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  1  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
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 21  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004017-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
    0.6566   -1.8830   -0.0007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -0.5282    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -2.2228   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -2.7575   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    2.5096   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8170   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.0792    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -0.1238    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    0.1751   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    0.1740    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    0.1347    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.9196    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    0.3656   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    0.3645    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    0.4604   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -0.1415    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012    1.4694    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703    0.9019   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803    2.1978   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750    0.6571   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    0.3641    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    0.3655   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.1022   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    0.1002    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    0.4384   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    0.4365    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175   -1.1652    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    1.7740    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3366    0.7070   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4558    3.0469   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
$$$$

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2023-08-17, 2784👍, 0💬