Molecule FYI-1003982

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A

Molecule Summary:

ID: FYI-1003982
Names:
InChIKey: ACXUAUHYUGSELC-UHFFFAOYSA-N
SMILES: O=C(O)CSc3nnc(c2ccc1ncccc1c2)o3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003982 Edit

Molecule Structure InChIKey: ACXUAUHYUGSELC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CSc3nnc(c2ccc1ncccc1c2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003982
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.8967    7.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    8.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   10.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  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
  9  5  1  0  0  0  0
 10  8  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 10  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003982-3D
FYIcenter.com

 29 31  0     0  0  0  0  0  0999 V2000
    4.1270    1.0390   -0.0242 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784    0.3915   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -2.4516   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -0.5829    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -1.8170    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    2.4229   -0.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.5842   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    0.3181   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    0.3794   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -1.0917    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    1.0434   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -1.0090    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -1.7299    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    1.1278   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.9610   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406    0.2164   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217   -1.1579    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    1.3730   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -0.7835    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -1.2332    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    2.1315   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -1.5699    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -2.8169    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    2.0461   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7116    0.6971   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -1.7917    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -1.1754   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -1.1588    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345   -2.7366   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
$$$$

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2023-09-05, 1541👍, 0💬