Molecule FYI-1008955

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Molecule Summary:

ID: FYI-1008955
Names:
InChIKey: VBCMRXVAYRDSQH-UHFFFAOYSA-N
SMILES: COCc1ccnc(N)c1

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008955 Edit

Molecule Structure InChIKey: VBCMRXVAYRDSQH-UHFFFAOYSA-N

Molecule Structure SMILES String: COCc1ccnc(N)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008955
FYIcenter.com

 10 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 N   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 10  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008955-3D
FYIcenter.com

 20 20  0     0  0  0  0  0  0999 V2000
    2.5355    0.3410   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -0.5277   -0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    1.8346   -0.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -0.2979    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -0.1761    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.8364    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -1.5471    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    0.6693   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -1.6076   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    0.4753   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    0.4929    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.1519    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    1.8200    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -2.4533    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -2.5578   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    0.8773   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -0.4989   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    1.1696    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    1.7068   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    2.6261    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  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 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
$$$$

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2024-05-29, 1348👍, 0💬