Molecule FYI-1003117

A

Molecule Summary:

ID: FYI-1003117
Names:
InChIKey: KCCUNLGWWHVHJI-LICLKQGHSA-N
SMILES: COc3ccc(/C=N/n1c(S)nnc1c2ccccc2O)cc3

Received at FYIcenter.com on: 2023-05-12

Molecule ID: FYI-1003117 Edit

Molecule Structure InChIKey: KCCUNLGWWHVHJI-LICLKQGHSA-N

Molecule Structure SMILES String: COc3ccc(/C=N/n1c(S)nnc1c2ccccc2O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003117
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8447    2.9612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 N   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
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   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
    6.3807    7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998    9.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    7.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581    5.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  6  2  1  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
 11 10  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
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003117-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.9378   -0.7910   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    0.1809   -0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    1.2813   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.5294   -1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    2.6996   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    3.6307   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217    4.8663   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    5.9797   -0.6805 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    7.1417   -1.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031    7.5247   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    6.6753   -3.8863 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784    8.7024   -2.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389    9.1719   -1.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    8.2910   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185    8.5282    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    9.3280    1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171    9.6830    3.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    9.2447    3.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    8.4494    3.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    8.1089    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    7.4186    0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    3.4006    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    2.2200    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.5721   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -1.2619   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -0.3575   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    0.8362   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003    2.8825   -2.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192    4.7509   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883    5.8628   -3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155    9.7014    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022   10.3220    3.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    9.5344    4.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    8.1370    3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    7.0606    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    4.1269    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    2.0295    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

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2023-06-12, 2540👍, 0💬