Molecule FYI-1005584

A

Molecule Summary:

ID: FYI-1005584
Names:
InChIKey: DBCKDFKRUGNFRR-UHFFFAOYSA-N
SMILES: COc2cc1c(C)cc(=O)oc1cc2N(C)c3ccccc3

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005584 Edit

Molecule Structure InChIKey: DBCKDFKRUGNFRR-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc1c(C)cc(=O)oc1cc2N(C)c3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005584
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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
    4.8498    4.2000    0.0000 C   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
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
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 14 13  2  0  0  0  0
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 17  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 21  5  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005584-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.4179   -0.2748    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -0.3131    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.2047   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -1.7690   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -2.7362   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742   -3.3518   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855   -2.9287    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672   -4.3210   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -4.7897   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -5.7067   -2.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -4.1357   -2.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276   -3.1250   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -2.5404   -2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.5507   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -0.9852   -2.6566 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    0.4046   -2.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.6283   -3.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008   -3.0042   -3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -3.6787   -4.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -2.9852   -5.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -1.6210   -5.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -0.9552   -4.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    0.3797    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    0.1574    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -1.2713    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2530   -2.1280    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066   -2.5658    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -3.7772    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655   -4.8189   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -2.8567   -3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.9511   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.4371   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    1.0116   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -3.5757   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -4.7471   -4.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -3.5063   -6.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.0703   -6.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.0979   -4.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  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  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
$$$$

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2023-11-13, 2532👍, 0💬