Molecule FYI-1012456

A

Molecule Summary:

ID: FYI-1012456
Names:
InChIKey: LPQZKKCYTLCDGQ-UHFFFAOYSA-N
SMILES: CC3(Cn1ccnn1)C(C(=O)O)N2C(=O)CC2S3(=O)=O

Received at FYIcenter.com on: 2024-09-05

Molecule ID: FYI-1012456 Edit

Molecule Structure InChIKey: LPQZKKCYTLCDGQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC3(Cn1ccnn1)C(C(=O)O)N2C(=O)CC2S3(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012456
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2642    5.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    6.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.2680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    2.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    3.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    7.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    8.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    3.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    1.2125    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  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012456-3D
FYIcenter.com

 32 34  0     1  0  0  0  0  0999 V2000
    0.0356   -1.3978    0.3486 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.7928    1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -2.0610   -0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -0.6515   -1.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    2.0281    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.1547   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.2276    0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    0.3961   -0.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -0.8294   -0.7542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.8465   -0.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    0.4293    0.0821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6348   -1.3685    0.9801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2701    0.7685   -0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7447   -2.2094    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -0.9302   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    0.7333   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    1.1048    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    2.1123    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.1992    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    0.3884    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -1.2063    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    0.6769   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -2.5502    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -3.0372   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.8014   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.1853   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.9983    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.6669    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    2.1776    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    2.9134    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    2.2279    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    0.6257    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

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2024-09-28, 1593👍, 0💬