Molecule FYI-1002422

A

Molecule Summary:

ID: FYI-1002422
Names:
InChIKey: AKHRMFAGIBQWDR-LSHDLFTRSA-N
SMILES: COc4cc(/C=N/Nc1ncnc2c1cnn2c3ccccc3)ccc4O

Received at FYIcenter.com on: 2023-03-16

Molecule ID: FYI-1002422 Edit

Molecule Structure InChIKey: AKHRMFAGIBQWDR-LSHDLFTRSA-N

Molecule Structure SMILES String: COc4cc(/C=N/Nc1ncnc2c1cnn2c3ccccc3)ccc4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002422
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   13.8638    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6514    7.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4389    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2265    7.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0141    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0141    5.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2265    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4389    5.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6514    4.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    7.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    6.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    7.5816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    7.5816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    3.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    3.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    5.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.0404    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  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  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
 21 13  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002422-3D
FYIcenter.com

 43 46  0     0  0  0  0  0  0999 V2000
    6.3080   -2.0781    0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -0.1243    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    0.6143   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    1.9347   -0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -1.4921    0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    1.0020   -0.0543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -1.1661    0.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    0.4652   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -0.1530    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472    0.7289   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536    0.1525   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    0.1796   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    1.9980   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -1.0977   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590    0.9409    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -1.9078    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801   -1.5595   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749    0.4790    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    0.9550   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8855   -0.7713    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -0.3922    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -0.7591    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654    1.9352   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.3427   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    0.2212   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    1.5683   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -3.0162    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    2.9688   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -1.7271   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    1.9150    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    2.0054   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -2.9811    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1250   -2.5275   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3578    1.0917    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9105   -1.1300    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -1.1210    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    2.9887   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    2.4270   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    2.3423   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231    0.6836   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823   -4.0141    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325   -2.9884   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -2.8928    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 26 39  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1548👍, 0💬