Molecule FYI-1005809

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Molecule Summary:

ID: FYI-1005809
Names:
InChIKey: KVYGGMBOZFWZBQ-UHFFFAOYSA-N
SMILES: O=C(OCc1ccccc1)c2cccnc2

Received at FYIcenter.com on: 2023-11-16

Molecule ID: FYI-1005809 Edit

Molecule Structure InChIKey: KVYGGMBOZFWZBQ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(OCc1ccccc1)c2cccnc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005809
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 C   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
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005809-3D
FYIcenter.com

 27 28  0     0  0  0  0  0  0999 V2000
   -0.0665    0.5652   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    2.4196    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.9934   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    0.5148    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    1.4043    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.0995   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    0.0986    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    0.2762   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -0.7322   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -0.7333    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    1.1999   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.7573    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -1.0877   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -0.1435    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -1.4964   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    2.0476    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    2.0481   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    0.4152   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    0.4136    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -1.0561   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270   -1.0582    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235   -1.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    1.8224    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983   -1.5378   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    0.2022    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -2.2399   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 2372👍, 0💬