Molecule FYI-1004574

A

Molecule Summary:

ID: FYI-1004574
Names:
InChIKey: WPDXFJKPYXOIBW-UHFFFAOYSA-N
SMILES: COc2ccc(NC(=O)O/N=C(N)/c1cc(C)on1)cc2

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004574 Edit

Molecule Structure InChIKey: WPDXFJKPYXOIBW-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2ccc(NC(=O)O/N=C(N)/c1cc(C)on1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004574
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.0655    1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    3.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    5.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004574-3D
FYIcenter.com

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.4304   -0.7400   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    0.0536    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.0693    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -0.8859    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -0.9397    3.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -0.1742    3.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.1738    4.9631 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144   -0.8058    6.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -1.5750    6.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   -0.4111    7.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.0104    8.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391    0.1809    9.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -0.0719    9.5228 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    0.7542   10.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    1.1380   10.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    1.7048   11.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    2.3643   12.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    1.6301   12.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402    1.0198   11.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    0.6532    2.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    0.7034    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.5845   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.4297    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -1.8084   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -1.4998    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -1.5948    4.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613    0.4584    5.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -0.8332    8.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169   -0.1234   10.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    1.0411    9.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    2.2218   11.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    3.4394   12.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511    1.9554   13.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    1.2765    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.3515    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
$$$$

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2023-09-23, 2818👍, 0💬