Molecule FYI-1003613

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A

Molecule Summary:

ID: FYI-1003613
Names:
InChIKey: RDLBDZFRDDIPPC-UHFFFAOYSA-N
SMILES: C3CCC2NC(C1=NCCS1)=NC2C3

Received at FYIcenter.com on: 2023-07-12

Molecule ID: FYI-1003613 Edit

Molecule Structure InChIKey: RDLBDZFRDDIPPC-UHFFFAOYSA-N

Molecule Structure SMILES String: C3CCC2NC(C1=NCCS1)=NC2C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003613
FYIcenter.com

 14 16  0  0  0  0  0  0  0  0999 V2000
    4.7072    1.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    2.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440    2.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440    4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440    5.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    5.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    3.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 S   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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003613-3D
FYIcenter.com

 29 31  0  0  1  0  0  0  0  0999 V2000
    0.3995   -2.2075    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -1.9816   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.5850   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    0.2773    0.7407 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9974    1.6622    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    1.9975   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    2.8547   -1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    2.5197   -2.9638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    3.4518   -3.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    3.9159   -2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    4.1607   -1.1619 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    1.3033   -0.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    0.2872    0.4838 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3965   -1.0752    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -3.1663    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -2.2782    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -2.7284   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -2.1359   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -0.6334    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   -0.0987   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.0007    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    2.2639    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    2.9190   -4.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    4.2895   -4.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    3.1160   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    4.8152   -2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.6588    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.2799    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -1.0704   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 2732👍, 0💬