Molecule FYI-1002421

A

Molecule Summary:

ID: FYI-1002421
Names:
InChIKey: WGABZOUQZRPBGU-UHFFFAOYSA-N
SMILES: Cc4nnc(c3ccc2occ(c1ccc(S(C)=O)cc1)c2c3)[nH]4

Received at FYIcenter.com on: 2023-03-16

Molecule ID: FYI-1002421 Edit

Molecule Structure InChIKey: WGABZOUQZRPBGU-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4nnc(c3ccc2occ(c1ccc(S(C)=O)cc1)c2c3)[nH]4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002421
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.2779    8.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    9.6740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654   11.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    8.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    8.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    7.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    7.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    3.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    4.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415    0.6457    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  2  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
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
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 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002421-3D
FYIcenter.com

 39 42  0     1  0  0  0  0  0999 V2000
    0.1155   -1.7301   -5.7901 S   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0812    3.6987    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -2.2161   -6.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.8313    4.7636 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -2.0763    2.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.8538    3.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    1.4495    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    1.7822   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    2.6620    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    0.9447   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    0.2596    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.3444    2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    3.1557   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749    2.7782    2.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    1.5825    3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.0558   -2.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.0190   -2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -0.8623    3.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -0.6840   -4.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.2416   -4.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.7953   -3.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -2.1063    5.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -2.7110    6.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -3.1075   -5.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.6924    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    3.8681   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0587    1.6529    4.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.7677   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356   -0.0807   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    0.3389   -4.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -1.5114   -3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -3.8608    3.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280   -3.3586    6.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -3.3085    6.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -1.9368    7.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -2.7669   -4.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -3.4970   -4.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -3.8972   -5.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6 22  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
$$$$

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2023-04-05, 2296👍, 0💬