Molecule FYI-1005714

A

Molecule Summary:

ID: FYI-1005714
Names:
InChIKey: IFYFHBBNOJTQOO-WACRGCPKSA-N
SMILES: CCN(CC)C(=O)[C@@H]2C=C1c4cccc3NC(OC)C(C[C@H]1N(C)C2)c34

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

Molecule ID: FYI-1005714 Edit

Molecule Structure InChIKey: IFYFHBBNOJTQOO-WACRGCPKSA-N

Molecule Structure SMILES String: CCN(CC)C(=O)[C@@H]2C=C1c4cccc3NC(OC)C(C[C@H]1N(C)C2)c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005714
FYIcenter.com

 26 29  0  0  1  0  0  0  0  0999 V2000
    3.6293    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    8.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    8.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    7.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    6.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    7.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    6.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    4.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    4.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    4.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285    0.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2966    1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6629    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0947    3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    7.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  2  0  0  0  0
 15  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  8  1  0  0  0  0
 25  3  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005714-3D
FYIcenter.com

 55 58  0  0  1  0  0  0  0  0999 V2000
    6.6636    0.6922    6.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126    0.3305    5.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.5500    3.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -0.5232    3.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887   -1.9537    3.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    1.8858    3.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    2.8007    4.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.1867    2.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1220    2.2834    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467    3.4612    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    3.5686    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318    2.6522    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3506    3.0084    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    4.3096   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6143    5.2068   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7071    6.6202   -0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603    7.0346   -0.1252 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0064    8.2976   -0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8744    9.3266   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941    5.9224   -0.5806 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0153    5.7720    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    4.8076    1.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5750    4.7672    1.6939 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367    5.6599    2.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    3.4501    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976    4.7840   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553    0.4907    7.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.7528    5.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713    0.1089    5.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    0.9423    5.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -0.7041    5.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -0.3758    2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -0.4117    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811   -2.2152    4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698   -2.6526    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -2.1078    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    1.3718    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    1.3533    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760    1.6722    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1514    2.2826    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6757    4.6166   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    6.8065   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715    7.0960    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   10.2745   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375    9.4079   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2156    9.1504    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    6.0063   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    5.3580   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068    6.7586    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942    5.2507    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    6.6837    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    5.3490    3.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    5.7114    3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    3.2901    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    3.4815    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8  6  1  0  0  0  0
  8 37  1  6  0  0  0
  9 10  2  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  2  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 400👍, 0💬