Molecule FYI-1004012

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A

Molecule Summary:

ID: FYI-1004012
Names:
InChIKey: DRETXXSOVISUBU-UHFFFAOYSA-N
SMILES: O=C(O)CSc3nnc(c2ccc1nccnc1c2)o3

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

Molecule ID: FYI-1004012 Edit

Molecule Structure InChIKey: DRETXXSOVISUBU-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CSc3nnc(c2ccc1nccnc1c2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004012
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 N   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-1004012-3D
FYIcenter.com

 28 30  0     0  0  0  0  0  0999 V2000
   -4.1118   -1.0458   -0.0252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -0.3836   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8002    2.4358   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5323    0.5624    0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -0.9692   -0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    1.8069    0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -2.4096   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -2.5786   -0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.3582   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -0.3111   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.0166   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061    1.0946    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    1.0276    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    1.7430    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -1.1133   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -1.3703   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -0.2384   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    1.1299    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    0.7763    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    1.2181    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -2.1050   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    1.5872    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    2.8300    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -0.7931   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110    1.7275    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    1.1715   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871    1.1539    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    2.7155   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
$$$$

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2023-08-17, 2123👍, 0💬