Molecule FYI-1005881

A

Molecule Summary:

ID: FYI-1005881
Names:
InChIKey: TTYZJWHKUMHDRB-UHFFFAOYSA-N
SMILES: Cc4ccc(NC(=O)c3cocc(Oc1ncnc2ccccc12)c3=O)cc4

Received at FYIcenter.com on: 2023-11-18

Molecule ID: FYI-1005881 Edit

Molecule Structure InChIKey: TTYZJWHKUMHDRB-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4ccc(NC(=O)c3cocc(Oc1ncnc2ccccc12)c3=O)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005881
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.6996   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  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  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25 13  1  0  0  0  0
 25  9  1  0  0  0  0
 26 25  2  0  0  0  0
 27  5  1  0  0  0  0
 28 27  2  0  0  0  0
 28  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005881-3D
FYIcenter.com

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.4242    0.2022    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.2878    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    1.2998    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.3755    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.4414    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    0.4602    0.5264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964    1.3568   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    2.2768   -0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758    1.1807   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124    2.0413   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5839    2.0550   -0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2578    1.2389   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6864    0.3307    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4624   -0.4373    1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9460   -0.7416    2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0073    0.0787    3.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5014   -0.3129    4.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802   -1.3860    5.1842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8632   -2.1392    4.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092   -3.2452    5.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3432   -4.0616    4.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9487   -3.7793    3.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5100   -2.6865    2.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4653   -1.8614    3.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043    0.1289    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6139   -0.8573    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -0.5682    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -0.6452    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    1.0195    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -0.7400    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    0.2695    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    2.0438   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    2.1883   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -0.2799    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014    2.8365   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3203    1.4444   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027    0.2906    4.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8400   -3.4771    6.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6703   -4.9137    5.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7560   -4.4069    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9859   -2.4690    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -1.3123    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -1.4426    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 418👍, 0💬