Molecule FYI-1009034

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A

Molecule Summary:

ID: FYI-1009034
Names:
InChIKey: PFWRKABXFMVMFJ-UHFFFAOYSA-N
SMILES: COc1ccnc(NC(C)=O)c1

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009034 Edit

Molecule Structure InChIKey: PFWRKABXFMVMFJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccnc(NC(C)=O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1009034
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    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
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    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
  2  1  1  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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009034-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
   -3.0532   -1.1013   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    1.0379   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -0.7645   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    1.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -0.1401   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -0.3442   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -0.9551   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    1.0435    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    1.7691    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -0.1617   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -1.1877    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001   -0.4070    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.0378   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -1.7824   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397    1.6017    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    2.8541    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -1.8311   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -1.7966    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -0.6859   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918   -1.1633    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    0.1912   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    0.1899    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1419👍, 0💬