Molecule FYI-1003306

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A

Molecule Summary:

ID: FYI-1003306
Names:
InChIKey: IQXLTBPLYNAPGM-UHFFFAOYSA-N
SMILES: Oc3cccc(c2nnc(c1ccccc1O)s2)c3O

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003306 Edit

Molecule Structure InChIKey: IQXLTBPLYNAPGM-UHFFFAOYSA-N

Molecule Structure SMILES String: Oc3cccc(c2nnc(c1ccccc1O)s2)c3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003306
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.8273    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    5.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    3.5441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2576    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003306-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
    0.3013   -0.8120   -0.6002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    1.9555   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    2.1972   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    1.3865   -0.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169    0.6452    1.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    0.7018    1.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -0.3764    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1674    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -0.1107    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -0.0141    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    0.6617   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -1.6933    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    0.9390   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    0.3830   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.4428    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -1.9720   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741   -0.9339   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.7699   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -1.6118   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -0.5055   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -2.5197    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -2.3203    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -2.9971   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0192   -1.1655   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    1.6223   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -2.6044   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326   -0.6372   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    2.5275   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350    2.8295   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772    1.0052   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
$$$$

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2023-06-19, 1496👍, 0💬