Molecule FYI-1003026

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A

Molecule Summary:

ID: FYI-1003026
Names:
InChIKey: WGKIMQARVWISRV-ONEGZZNKSA-N
SMILES: CC(C)c1cc(N)nc(S/C=C/C(N)CN)n1

Received at FYIcenter.com on: 2023-05-07

Molecule ID: FYI-1003026 Edit

Molecule Structure InChIKey: WGKIMQARVWISRV-ONEGZZNKSA-N

Molecule Structure SMILES String: CC(C)c1cc(N)nc(S/C=C/C(N)CN)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003026
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 S   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003026-3D
FYIcenter.com

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.3577   -0.6259   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -0.0492    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -0.1907   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -0.7056    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    0.0480    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -0.6208    3.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    0.0768    4.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   -1.9324    3.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -2.5907    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -4.3516    2.8607 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -4.4127    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -5.5851    3.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -5.7263    4.4484 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4260   -6.5863    3.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -6.3269    5.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -5.4924    6.8622 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -2.0339    1.5244 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.1346   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -1.7010   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -0.4755   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    1.0240    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -1.2392   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    0.3446   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    0.2267    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    1.1161    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850    0.6341    4.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111   -0.6034    5.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -3.4820    3.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -6.5069    3.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -4.7484    4.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -7.5209    3.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -6.2161    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -7.3186    5.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -6.4632    6.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -5.3440    6.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -5.9962    7.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2908👍, 0💬