Molecule FYI-1015005

A

Molecule Summary:

ID: FYI-1015005
Names:
InChIKey: SUBDBMMJDZJVOS-DEOSSOPVSA-N
SMILES: COc3ccc2nc(S(=O)Cc1ncc(C)c(OC)c1C)[nH]c2c3

Received at FYIcenter.com on: 2025-06-12

Molecule ID: FYI-1015005 Edit

Molecule Structure InChIKey: SUBDBMMJDZJVOS-DEOSSOPVSA-N

Molecule Structure SMILES String: COc3ccc2nc(S(=O)Cc1ncc(C)c(OC)c1C)[nH]c2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1015005
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
   11.5904    8.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    7.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    8.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    7.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    5.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    5.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    6.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    7.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    5.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    5.8901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    3.9284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    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  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
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 22 21  2  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015005-3D
FYIcenter.com

 43 45  0     1  0  0  0  0  0999 V2000
    0.2801    0.7535   -0.8506 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.6794   -1.1955   -0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    2.2558   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -0.0818    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    1.0087   -0.7845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.8258    0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    1.3690    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -0.0051    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.2481    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -0.6395   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.2748   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.3372   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.3558   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -0.8042    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.7892    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -1.8613   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    0.6215   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044    1.6116    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -1.7280    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310   -0.3087    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402   -1.4632    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    1.1374    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584   -2.2501   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    1.1125   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.0732    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    0.4397    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374   -2.3358   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -2.6038   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7214    2.5190    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -2.6280    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299   -2.1719    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3017    0.5540    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977    0.9493   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888   -2.8473   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829   -2.8986    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8829   -1.8494    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3705    1.1140   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  2  0  0  0  0
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 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
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 15 22  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
$$$$

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2025-06-18, 728👍, 0💬