Molecule FYI-1003113

A

Molecule Summary:

ID: FYI-1003113
Names:
InChIKey: MWAPTJDKEDUKSI-VCHYOVAHSA-N
SMILES: COc3ccc(/C=N/n1c(S)nnc1c2ccccc2O)cc3OC

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

Molecule ID: FYI-1003113 Edit

Molecule Structure InChIKey: MWAPTJDKEDUKSI-VCHYOVAHSA-N

Molecule Structure SMILES String: COc3ccc(/C=N/n1c(S)nnc1c2ccccc2O)cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003113
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.8447    5.0612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    7.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    8.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    8.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    9.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717   10.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   11.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   11.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    9.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    8.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    7.5271    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  1  0  0  0  0
 13 12  1  0  0  0  0
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 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  9  1  0  0  0  0
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 18 17  1  0  0  0  0
 19  5  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
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003113-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.5919   -0.8390   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    0.2098   -0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.2960   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    1.6469   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    2.8041   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    3.6392   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    4.8856   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    5.9607    0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    7.1410    0.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    7.5953   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    6.8543   -2.6340 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    8.7464   -0.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705    9.1408    0.4151 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    8.2352    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    8.3961    2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    9.1269    3.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317    9.4069    4.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    8.9520    4.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    8.2291    3.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    7.9684    2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    7.3522    1.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    3.3201    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    2.1350    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    1.9493    2.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    0.6007    2.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -1.6685   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -1.2031   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -0.5287   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    1.0567   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    3.0630   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049    4.8210   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054    6.0919   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0185    9.5099    2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225    9.9947    5.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676    9.1807    5.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    7.9074    4.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    6.9595    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    3.9791    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    0.6164    3.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    0.0026    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    0.1435    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  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 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  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 31  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 32  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 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  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 25  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
$$$$

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2023-06-12, 2862👍, 0💬