Molecule FYI-1002354

A

Molecule Summary:

ID: FYI-1002354
Names:
InChIKey: MFLIBGOTLVEGTH-LOACHALJSA-N
SMILES: CC[C@@H](Cc1ccccc1)OC(=O)NC2CCN(C#N)C2

Received at FYIcenter.com on: 2023-03-03

Molecule ID: FYI-1002354 Edit

Molecule Structure InChIKey: MFLIBGOTLVEGTH-LOACHALJSA-N

Molecule Structure SMILES String: CC[C@@H](Cc1ccccc1)OC(=O)NC2CCN(C#N)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002354
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
    7.2746    2.1000    0.0000 C   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
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6999    1.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002354-3D
FYIcenter.com

 42 43  0  0  1  0  0  0  0  0999 V2000
    1.1020   -0.0068   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    0.0552   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.6039    1.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4804   -0.1932    2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -1.6268    2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -1.9417    3.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -3.2508    3.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -4.2567    2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -3.9614    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -2.6569    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.6729    1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.8897    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    2.7012    2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    2.1294    0.5897 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430    3.4971    0.2449 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2956    3.5932   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3305    4.6576   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8428    5.2895    0.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    6.3009    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0139    7.1696    1.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    4.2644    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -0.2480   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    0.9503   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -0.7773    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    0.7017   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -0.9295   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    1.6181    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -0.1752    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    0.3161    3.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911   -1.1649    3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -3.4813    3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -5.2704    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -4.7435    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.4574    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    1.3967   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    4.0191   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416    3.8979   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    2.6463   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    5.3995   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080    4.1960   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    4.7288    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    3.6133    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  3  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-04, 415👍, 0💬