Molecule FYI-1009001

A

Molecule Summary:

ID: FYI-1009001
Names:
InChIKey: VCBUVKNXUBPBBX-UHFFFAOYSA-N
SMILES: COc3ccc(OC)c(Nc2cc(Nc1ccc(S(N)(=O)=O)cc1)ncn2)c3

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009001 Edit

Molecule Structure InChIKey: VCBUVKNXUBPBBX-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(OC)c(Nc2cc(Nc1ccc(S(N)(=O)=O)cc1)ncn2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009001
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.2373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   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
    1.2125    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 N   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
    3.6373    2.8000    0.0000 C   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
    4.8498    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  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
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 16  2  0  0  0  0
 28 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009001-3D
FYIcenter.com

 47 49  0     0  0  0  0  0  0999 V2000
    7.4531    0.8006    0.1523 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831   -2.4066    0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280    3.0898    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182    1.6212   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747   -0.2980    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -1.3420    0.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.0251    0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -0.2086   -1.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.0473   -1.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228    1.8206    1.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -0.8335    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245    0.1716    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822   -0.3456    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.3383   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -1.5028    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    0.8408   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -1.0002    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.8961   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -0.7398   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782   -1.0480    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    1.0450    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -1.1942    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    1.7329    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   -0.3601    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    1.0304    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    0.1797   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825   -3.1527   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025    3.7297    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    0.9155   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -2.4161    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    1.7616   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085   -1.5341    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -2.1961    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -1.9670    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9539    1.5232    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    2.8353    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -4.2168   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313   -2.9406   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -2.9245   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277    4.8061    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0955    3.5728    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350    3.4303   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  2  0  0  0  0
  9 19  2  0  0  0  0
  9 26  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1549👍, 0💬