Molecule FYI-1006328

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A

Molecule Summary:

ID: FYI-1006328
Names:
InChIKey: PFWJLSQOHBFZPP-UHFFFAOYSA-N
SMILES: O=N(=O)CC3=CNc2nc(c1ccco1)nn2C3

Received at FYIcenter.com on: 2023-12-09

Molecule ID: FYI-1006328 Edit

Molecule Structure InChIKey: PFWJLSQOHBFZPP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)CC3=CNc2nc(c1ccco1)nn2C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006328
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    8.1337    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    2.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    2.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    2.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710    2.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5586    0.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
  2  5  1  0  0  0  0
  1  3  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006328-3D
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.2943   -2.0078    1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -0.9104    0.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    0.1535    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.8715   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -0.6475   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    0.5768   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.7647   -0.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -0.2657   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565   -0.2987   -0.6364 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272   -1.6498   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   -2.1566   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3662   -1.3858   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4628   -2.2463   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9237   -3.4877   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5704   -3.4490   -1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428   -2.4469   -0.7719 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656   -1.5435   -0.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -1.8815   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -0.0646   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.8194   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    1.4978   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424    1.7145   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3935   -0.3285   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5133   -1.9921   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3447   -4.4537   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -2.3711    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516   -2.5890   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
$$$$

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2023-12-17, 2387👍, 0💬