Molecule FYI-1004021

A

Molecule Summary:

ID: FYI-1004021
Names:
InChIKey: KYGDFYAYDFGOTK-UHFFFAOYSA-N
SMILES: O=N(=O)c3ccc(CSc2nnc(c1cccnc1)o2)cc3

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

Molecule ID: FYI-1004021 Edit

Molecule Structure InChIKey: KYGDFYAYDFGOTK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)c3ccc(CSc2nnc(c1cccnc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004021
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
   11.3217    9.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    8.3203    0.0000 N   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
    7.6843    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1280    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
    0.5695    2.4116    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
    2.2152    0.1464    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
   12.5341    7.6203    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
  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
 22  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004021-3D
FYIcenter.com

 32 34  0     0  0  0  0  0  0999 V2000
    0.3272   -1.9166   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -0.5367    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661    0.6343   -1.0978 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0664    0.6341    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    0.5569   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5028   -2.2157   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -2.7640    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471    2.5301    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -0.1623    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    0.1129   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.1129    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    0.2887   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.2889    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928    0.1503   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -0.9143   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.7451    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616   -0.1113   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    1.4807    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5697    0.9419   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659    2.2325    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    0.3307    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.3311   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.0450   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    0.0451    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    0.3528   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    0.3531    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390   -1.1310   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    1.7742    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6380    0.7584   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7323    3.0888    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
$$$$

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2023-08-17, 2372👍, 0💬