Molecule FYI-1003307

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A

Molecule Summary:

ID: FYI-1003307
Names:
InChIKey: KGXGIXCYKHKTME-UHFFFAOYSA-N
SMILES: COc1ccccc1c3nnc(c2cccc(OC)c2OC)s3

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

Molecule ID: FYI-1003307 Edit

Molecule Structure InChIKey: KGXGIXCYKHKTME-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1c3nnc(c2cccc(OC)c2OC)s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003307
FYIcenter.com

 23 25  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
    4.7439    7.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    0.4393    0.0000 C   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
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003307-3D
FYIcenter.com

 39 41  0     0  0  0  0  0  0999 V2000
    0.5903   -0.9364   -0.6786 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    1.6005    0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    1.1114   -0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    1.9646    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    0.0070    1.5954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.0923    1.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.7356    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    0.3244    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.5116    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -0.4195    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.3661    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    0.0860   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -2.0340   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    0.7435    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -1.2125   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718   -2.2724   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -1.6550   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    0.6708   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947   -1.7276   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -0.5647   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    2.3739   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4908    0.7800   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    2.6812   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440   -2.8793   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053   -1.4732   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -3.2842   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -2.5775   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848    1.5722   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -2.6897   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156   -0.6214   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    3.3542   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    1.9003   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    2.5169   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627    1.7136   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    0.3678   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260    0.1254    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    3.6173   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    2.1097   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    2.9188   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1262👍, 0💬