Molecule FYI-1008999

A

Molecule Summary:

ID: FYI-1008999
Names:
InChIKey: XCGNJKSVDJJZLW-UHFFFAOYSA-N
SMILES: CCOC(=O)c3ccc(Nc2cc(Nc1cccc(OC)c1)ncn2)cc3

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1008999 Edit

Molecule Structure InChIKey: XCGNJKSVDJJZLW-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c3ccc(Nc2cc(Nc1cccc(OC)c1)ncn2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1008999
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  2  0  0  0  0
 26 19  1  0  0  0  0
 27 17  2  0  0  0  0
 27 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008999-3D
FYIcenter.com

 47 49  0     0  0  0  0  0  0999 V2000
   -4.4792   -0.4573    0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -3.1419    1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168    1.0419   -1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    3.1073   -0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -0.4791   -0.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    3.4037    0.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    1.5928    0.7075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    2.4928   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -1.6400   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.6041    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    1.2763   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.8488    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    1.3537    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    3.0239   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    1.3059   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    0.7455    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    2.4156   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -1.8162    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -2.6169   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -2.9694    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -3.7700   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -3.9464   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942    0.6418   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    2.8423    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -1.1707    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -2.3439    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -4.3448    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    4.1164    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.9333    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    3.9109   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -0.6698   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.7050   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -0.1365    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    2.8452   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442   -1.0819    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -2.4899   -1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -4.5301   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -4.8653   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    3.4620    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5261   -0.5009    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281   -1.5309   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934   -1.9989    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525   -2.9133    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034   -3.0114    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -4.3149    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -5.2295    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -4.4029   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  2  0  0  0  0
  7 12  2  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1734👍, 0💬