Molecule FYI-1002455

A

Molecule Summary:

ID: FYI-1002455
Names:
InChIKey: WXNKBFIJAKWEPJ-QZAKPHFJSA-N
SMILES: CN(CC1CNC2NC(N)=NC(=O)C12)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3

Received at FYIcenter.com on: 2023-03-27

Molecule ID: FYI-1002455 Edit

Molecule Structure InChIKey: WXNKBFIJAKWEPJ-QZAKPHFJSA-N

Molecule Structure SMILES String: CN(CC1CNC2NC(N)=NC(=O)C12)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002455
FYIcenter.com

 31 33  0  0  1  0  0  0  0  0999 V2000
    8.0339    8.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    7.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    6.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1137    5.6048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    4.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235    3.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    2.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463    4.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3790    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4588    8.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4588    9.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463   10.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463   12.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0339    9.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712   10.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836    9.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836    8.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    7.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0961    7.8277    0.0000 O   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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  6  1  0  0  0  0
 20  5  2  0  0  0  0
 21 20  1  0  0  0  0
 21  3  2  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  1  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002455-3D
FYIcenter.com

 55 57  0  0  1  0  0  0  0  0999 V2000
    1.0290    0.9771   -8.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.2594   -7.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.2642   -6.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -0.6128   -7.5307 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5381   -2.0454   -8.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -2.8254   -7.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -1.9133   -6.6891 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.0744   -2.2141   -5.4666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -1.1803   -4.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371   -1.4265   -4.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.0466   -4.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -0.0042   -5.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.5116   -4.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -0.5112   -6.6747 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1137   -0.8600   -7.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -2.2125   -7.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -2.5403   -6.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.4393   -6.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -1.4290   -6.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126   -2.4456   -5.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152   -0.2065   -6.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137   -0.0619   -5.8219 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0291    1.2795   -5.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376    1.4754   -3.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522    0.4036   -2.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4047   -0.1924   -2.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617    0.1725   -2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7217   -0.2258   -7.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5383    0.6011   -7.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -1.4205   -7.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.0260   -7.2394 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    1.2385   -9.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    0.8519   -9.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    1.8227   -8.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.7345   -6.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763   -0.9776   -6.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    0.0591   -8.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -2.5071   -8.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -2.0534   -9.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -3.0719   -6.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -1.9170   -7.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798   -3.0903   -5.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4210   -1.9859   -4.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3098   -0.5695   -4.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    0.1773   -7.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -2.9434   -7.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -3.5394   -6.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.5451   -6.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745   -0.8795   -5.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    1.3656   -4.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8428    2.1058   -5.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    1.4828   -4.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    2.4412   -3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    0.7163   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513   -2.0216   -7.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  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 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 21  1  0  0  0  0
 22 49  1  1  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1341👍, 0💬