Molecule FYI-1007514

A

Molecule Summary:

ID: FYI-1007514
Names:
InChIKey: FJKJXZNMERNVFH-CYBMUJFWSA-N
SMILES: NCc3cc(N)c2cc1C(N)=C[C@@H](OCP(=O)(O)O)C(N)=c1c2c3

Received at FYIcenter.com on: 2024-02-27

Molecule ID: FYI-1007514 Edit

Molecule Structure InChIKey: FJKJXZNMERNVFH-CYBMUJFWSA-N

Molecule Structure SMILES String: NCc3cc(N)c2cc1C(N)=C[C@@H](OCP(=O)(O)O)C(N)=c1c2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007514
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8498    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813    5.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813    7.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3964    6.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2192    7.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127    2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1051    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6746    1.2789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518    0.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279    2.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007514-3D
FYIcenter.com

 43 45  0  0  1  0  0  0  0  0999 V2000
   11.6536   -0.3625   -3.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1974   -1.6475   -3.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826   -2.9010   -3.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2388   -4.0648   -3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7567   -5.3173   -3.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5461   -6.4530   -3.7726 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230   -5.4016   -2.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8905   -6.6667   -2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925   -6.4278   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6025   -7.3823   -2.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   -7.6205   -4.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331   -7.4161   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -6.0883   -1.7076 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8320   -6.1720   -0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -7.4291   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -7.6055    1.4588 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -6.2789    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -7.1779    1.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -7.7723    3.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640   -4.7758   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -3.5097   -1.6622 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907   -4.9931   -2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6332   -4.2984   -2.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1643   -3.0372   -2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2164    0.3551   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -0.2337   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2368   -1.6850   -3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2674   -1.6899   -5.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2091   -3.9740   -4.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1690   -6.2902   -4.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909   -7.2903   -3.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3091   -7.6252   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -6.8988   -4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261   -7.4609   -4.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -8.1659   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -5.8513   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -8.3010   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -7.2911   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -6.2156    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -6.8831    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302   -2.8220   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035   -3.5430   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502   -2.1332   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  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
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-07, 149👍, 0💬