Molecule FYI-1003728

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A

Molecule Summary:

ID: FYI-1003728
Names:
InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N
SMILES: COc2cc(Cc1cnc(N)nc1N)cc(OC)c2OC

Received at FYIcenter.com on: 2023-07-24

Molecule ID: FYI-1003728 Edit

Molecule Structure InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(Cc1cnc(N)nc1N)cc(OC)c2OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003728
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   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
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   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  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003728-3D
FYIcenter.com

 39 40  0     0  0  0  0  0  0999 V2000
   -2.6987    2.5018    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -2.1358   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    0.3515   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -0.9052   -0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    1.4185   -0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -2.4149    0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    0.6079   -1.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -0.3313    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.1509    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.1025    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.2361    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.1031    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.2718    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -1.0674   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    0.1866   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -1.1049    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    1.1476    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.3616   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    3.3649   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -2.9217    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.0555   -2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    0.3682    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -1.3085    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.2209    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.9535    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    2.0000    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -2.7382    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -3.1115   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    2.9157   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    3.5850   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    4.3018   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286   -2.3133    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -3.3698    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -3.7236   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -0.9600   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.1809   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    0.7505   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    1.5430   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -0.1541   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 17 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2422👍, 0💬