Molecule FYI-1015844

A

Molecule Summary:

ID: FYI-1015844
Names:
InChIKey: CWOFQJBATWQSHL-UHFFFAOYSA-N
SMILES: COCCN(CCCCc2ccc1CCCN=c1[nH]2)CCC(Nc3ncnc4ccccc34)C(=O)O

Received at FYIcenter.com on: 2025-10-21

Molecule ID: FYI-1015844 Edit

Molecule Structure InChIKey: CWOFQJBATWQSHL-UHFFFAOYSA-N

Molecule Structure SMILES String: COCCN(CCCCc2ccc1CCCN=c1[nH]2)CCC(Nc3ncnc4ccccc34)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1015844
FYIcenter.com

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    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  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  2  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  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 19 10  1  0  0  0  0
 20  5  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  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
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
 34 22  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015844-3D
FYIcenter.com

 72 75  0     1  0  0  0  0  0999 V2000
    2.7504   -2.2905   -3.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.6003    3.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.1329    3.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -3.2581   -0.1919 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6123    2.2137   -1.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.2929    1.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -0.1081   -1.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    1.3678    0.5027 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386    3.3030   -0.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -4.3415    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -3.2192    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -4.0935   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -2.7768   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609   -2.5232    2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -3.4073   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   -2.4967   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -1.0785    1.8205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8199   -1.1957   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843    2.5479    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063    1.2104    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    3.5468   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    1.0928   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    3.5455   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -2.0953   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026   -1.1630    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493    0.0644    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -0.4476    3.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    0.9200    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    1.6022    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    2.8265   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -1.0906   -3.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    1.1137    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.5383   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    2.5479   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809    1.8457    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924    3.0593   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -5.3148   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -4.4239    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -2.6891    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -4.2328    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -4.9188   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -4.1035   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -2.8003    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -1.9395   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -2.5338    2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -3.0794    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -3.6930   -2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -4.2087   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -3.3156   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -2.4800   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -1.0565    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5367    2.4387    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    2.9277    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984    3.2731   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527    4.5497   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    4.2376   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    3.8861   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -1.7377   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -1.3234   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.0957   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9667   -2.0564    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9453    0.1265    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.4317    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -0.1926    4.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -1.2980   -4.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -0.7416   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -0.3152   -3.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    0.1654    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    4.4908   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854    2.9366   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6844    1.4706    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502    3.6366   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 31  1  0  0  0  0
  2 27  1  0  0  0  0
  2 64  1  0  0  0  0
  3 27  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 60  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  6 63  1  0  0  0  0
  7 18  2  0  0  0  0
  7 22  1  0  0  0  0
  8 28  2  0  0  0  0
  8 34  1  0  0  0  0
  9 30  1  0  0  0  0
  9 34  2  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 24  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 27  1  0  0  0  0
 17 51  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  2  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 35  1  0  0  0  0
 32 68  1  0  0  0  0
 33 36  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  2  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-10-24, 416👍, 0💬