Molecule FYI-1000215

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Molecule Summary:

ID: FYI-1000215
SMILES: C(CC[C@@H](C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)(=O)O

Received at FYIcenter.com on: 2020-12-29

Molecule ID: FYI-1000215 Edit

Molecule Structure SMILES String: C(CC[C@@H](C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1000215
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   16.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 O   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  4  8  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  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  1  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
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 27 20  1  0  0  0  0
 28 27  2  0  0  0  0
 28 17  1  0  0  0  0
 29 14  1  0  0  0  0
 30 29  2  0  0  0  0
 30 11  1  0  0  0  0
 31  1  2  0  0  0  0
 32  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000215-3D
FYIcenter.com

 51 53  0  0  1  0  0  0  0  0999 V2000
   -1.3826    0.1365    2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    0.0719    2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -0.9568    2.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -2.4106    2.8995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2933   -2.9714    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -2.3547    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -4.2228    1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -3.2688    3.6939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -4.4502    4.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -4.8699    3.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -5.2374    5.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -4.6676    5.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -5.4349    6.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -6.7655    6.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -7.5725    7.7123 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -6.9521    8.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   -7.9360   10.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   -8.4938   10.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -9.3659   11.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -9.6708   12.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886  -10.5617   13.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974  -10.8707   13.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063  -11.7138   14.8343 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052  -10.3809   13.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683   -9.5038   12.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780   -9.0838   12.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306   -9.1156   11.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -8.2416   10.5785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -7.3465    6.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -6.5880    5.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0877    3.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    0.4954    1.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    1.0696    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -0.1423    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -0.6560    4.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.9049    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -2.4625    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -4.5753    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -3.1430    3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -3.6205    5.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -4.9632    6.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -8.2013    7.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -6.0709    9.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -6.6325    8.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -8.2527   10.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299  -12.2181   14.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225  -12.2921   14.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8431  -10.6166   13.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -8.3910    6.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -7.0561    4.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    0.6383    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  2  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 37  1  1  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
$$$$

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