Molecule FYI-1003074

A

Molecule Summary:

ID: FYI-1003074
Names:
InChIKey: AKVZEYZPWCJRIR-JSGCOSHPSA-N
SMILES: N#Cc4cc(c2cnc3ccc(N[C@H]1CC[C@H](C(N)=O)C1)nn23)ccc4O

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003074 Edit

Molecule Structure InChIKey: AKVZEYZPWCJRIR-JSGCOSHPSA-N

Molecule Structure SMILES String: N#Cc4cc(c2cnc3ccc(N[C@H]1CC[C@H](C(N)=O)C1)nn23)ccc4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003074
FYIcenter.com

 27 30  0  0  1  0  0  0  0  0999 V2000
    4.6899    7.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    7.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    7.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    6.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    5.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6322    1.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2628    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8934    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4608    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6588    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4816    6.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6588    7.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    7.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    7.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    5.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    5.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5873    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9566    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3892    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  3  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
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  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
 23 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 12  1  0  0  0  0
 27 26  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003074-3D
FYIcenter.com

 45 48  0  0  1  0  0  0  0  0999 V2000
    6.9423   14.3874   -7.5957 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325   14.1413   -7.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   13.8009   -6.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   12.6183   -6.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   12.2510   -6.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   10.9481   -6.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   10.6923   -6.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    9.6066   -5.9121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    9.1520   -5.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    8.2109   -4.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    7.7846   -4.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    8.2912   -5.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    7.6032   -4.9461 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    7.4242   -6.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3538    8.4724   -6.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    7.9307   -5.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    6.4252   -5.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4591    5.5885   -5.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370    5.8294   -4.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5091    4.7107   -6.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    6.1167   -5.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    9.3308   -5.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    9.7763   -5.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   13.1150   -5.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   14.2829   -4.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   14.6106   -5.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   15.7142   -5.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   11.9772   -7.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   11.3483   -7.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    7.8927   -3.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    7.0825   -3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    6.7779   -4.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    7.4284   -7.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176    9.4611   -5.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7415    8.5726   -7.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    8.4102   -4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501    8.1652   -5.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303    6.2064   -4.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772    5.2871   -4.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5599    6.5579   -3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535    5.2736   -5.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4107    5.8365   -6.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   12.8442   -4.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   14.8960   -4.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   16.0763   -4.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 13  1  0  0  0  0
 14 33  1  6  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
$$$$

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2023-06-19, 639👍, 0💬