Molecule FYI-1000943

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A

Molecule Summary:

ID: FYI-1000943
SMILES: COc1ccc2c(c1)[NH]c1c2ccnc1C

Received at FYIcenter.com on: 2021-07-24

Molecule ID: FYI-1000943 Edit

Molecule Structure SMILES String: COc1ccc2c(c1)[NH]c1c2ccnc1C

Download SDF Download SVG Structure in 2D SDF:

FYI-1000943
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    0.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    1.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -0.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -1.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -1.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    1.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -1.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8909    1.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073    1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  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  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  8 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000943-3D
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2850   -0.7314    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -0.0130   -0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.5878    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    1.2881    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    1.9448    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    1.8906    2.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    1.1910    3.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    0.5349    2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.2873    4.6609 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    2.0110    5.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    2.4090    4.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    3.1714    4.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    3.4660    5.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    3.0755    6.8432 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    2.3369    6.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    1.9180    7.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -1.1747   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -0.0595    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935   -1.5495    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    1.3239   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559    2.4814    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    0.0061    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.8720    5.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0553    3.5124    3.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    4.0505    6.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    2.2845    8.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    0.8260    7.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    2.3188    7.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 20  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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
$$$$

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2021-09-09, 3223👍, 0💬