Molecule FYI-1009152

A

Molecule Summary:

ID: FYI-1009152
Names:
InChIKey: IOUHCTIXFMORAK-GIJQJNRQSA-N
SMILES: COc3cc(/C=N/n1c(S)nnc1c2ccc(N)cc2)ccc3O

Received at FYIcenter.com on: 2024-05-02

Molecule ID: FYI-1009152 Edit

Molecule Structure InChIKey: IOUHCTIXFMORAK-GIJQJNRQSA-N

Molecule Structure SMILES String: COc3cc(/C=N/n1c(S)nnc1c2ccc(N)cc2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1009152
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.0570    0.8611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    7.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717    7.9394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    4.6964    0.0000 C   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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009152-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.8570   -0.0473    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -0.0648    0.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    1.1399    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    2.3872    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    3.5581   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    4.8878    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    5.0125    0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    6.2974    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    7.3769   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    7.3982   -1.9449 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    8.4015   -0.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    8.0183    0.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    6.7578    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    6.0440    2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    4.6563    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    4.0392    3.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.7855    4.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341    4.1797    5.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    6.1770    4.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    6.7947    3.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    3.4915   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    2.2495   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    1.0873   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.1325   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -1.0819    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189    0.3658    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    0.4990    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    2.4720    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    5.7516    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    6.0811   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    4.0314    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    2.9622    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    3.2083    5.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    4.7191    6.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478    6.7958    4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    7.8828    3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    4.3924   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    2.2038   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138   -0.0063   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  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 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1076👍, 0💬