Molecule FYI-1004685

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Molecule Summary:

ID: FYI-1004685
Names:
InChIKey: QRXWMOHMRWLFEY-UHFFFAOYSA-N
SMILES: NNC(=O)c1ccncc1

Received at FYIcenter.com on: 2023-09-21

Molecule ID: FYI-1004685 Edit

Molecule Structure InChIKey: QRXWMOHMRWLFEY-UHFFFAOYSA-N

Molecule Structure SMILES String: NNC(=O)c1ccncc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004685
FYIcenter.com

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004685-3D
FYIcenter.com

 17 17  0     0  0  0  0  0  0999 V2000
    1.8074   -1.4510    0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.7510   -0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.2716   -0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    0.6185   -0.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -0.1299    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -1.2013   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.1419    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -0.3392    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -0.9500   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    1.2884    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -2.2084   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    2.0119    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -1.7512   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    2.2585    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.6434   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    0.8490   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.3490    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
$$$$

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2023-09-25, 1387👍, 0💬