Molecule FYI-1008935

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A

Molecule Summary:

ID: FYI-1008935
Names:
InChIKey: CUNDVZRXLHKFFF-UHFFFAOYSA-N
SMILES: NC(=S)Cc2nc1ccccc1s2

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008935 Edit

Molecule Structure InChIKey: CUNDVZRXLHKFFF-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=S)Cc2nc1ccccc1s2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008935
FYIcenter.com

 13 14  0  0  0  0  0  0  0  0999 V2000
    7.9531    3.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    1.4959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    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
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  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  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 12  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008935-3D
FYIcenter.com

 21 22  0     0  0  0  0  0  0999 V2000
   -0.1806   -1.6195    0.3103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    1.5446   -0.8378 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    0.9427    0.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -1.1174   -0.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -0.7902    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    0.5787    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -0.1274    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -0.1136    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -1.3133   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    1.4529    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -0.4265   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    0.9390   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    0.0500   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523   -1.0335    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.7124    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -2.3782   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    2.5214    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.8108   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    1.6135   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -2.0279   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.1090   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
$$$$

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2024-06-03, 162👍, 0💬