Molecule FYI-1005819

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A

Molecule Summary:

ID: FYI-1005819
Names:
InChIKey: ZUBXOYMBFVBONN-UHFFFAOYSA-N
SMILES: COc3ccc(CCN2Cc1c(N)cccc1C2=O)cc3OC

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005819 Edit

Molecule Structure InChIKey: ZUBXOYMBFVBONN-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(CCN2Cc1c(N)cccc1C2=O)cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1005819
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   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
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 C   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    3.6373    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   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  2  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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 21  3  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005819-3D
FYIcenter.com

 43 45  0     0  0  0  0  0  0999 V2000
   -0.0422   -0.3670   -1.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.8566    1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    1.5650   -0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.7417   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309   -0.2030    1.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -1.6409    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -2.9047   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -0.2820    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    0.3227   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.6071   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -2.8151    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    0.3839    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.6420    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    1.5894   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.6685    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.2655   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -0.4249    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -1.8022   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.6594    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -0.7179   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    0.5130    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    1.9225    2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    2.4021   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -2.4279    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.7178    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -3.7915   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4333   -3.7448    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -2.7517    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    2.0473   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735    2.2251    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    3.2649   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -0.3732    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -2.7560   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    0.3035    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -1.1319    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -0.8391   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    1.7419    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222    1.2617    3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    2.9459    2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130    1.8299   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    2.8556   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    3.1992   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  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
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 2547👍, 0💬