Molecule FYI-1004027

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A

Molecule Summary:

ID: FYI-1004027
Names:
InChIKey: IEDZUKIJAFKMSJ-UHFFFAOYSA-N
SMILES: O=C(O)CSc2nnc(c1cccnc1)o2

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

Molecule ID: FYI-1004027 Edit

Molecule Structure InChIKey: IEDZUKIJAFKMSJ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CSc2nnc(c1cccnc1)o2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004027
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.8967    5.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6203    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
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004027-3D
FYIcenter.com

 23 24  0     0  0  0  0  0  0999 V2000
    2.7643   -1.1961    0.0360 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.3116    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    2.1918    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601    0.2786   -0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -2.2495    0.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -2.5345    0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    2.1475   -0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -0.0893   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.9448    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -0.6211    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -1.3742    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    1.2891   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    0.6095   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    0.2299   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211    1.5940   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    0.9808   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -1.6946    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    1.7837   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.0388    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    1.0103   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -0.1620    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445    2.3002   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    2.4255    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1628👍, 0💬