Molecule FYI-1003694

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A

Molecule Summary:

ID: FYI-1003694
Names:
InChIKey: DKIMNFJVGSZYAN-UHFFFAOYSA-N
SMILES: COCCN(Cc1ccccc1O)c2ncnc3[nH]cnc23

Received at FYIcenter.com on: 2023-07-19

Molecule ID: FYI-1003694 Edit

Molecule Structure InChIKey: DKIMNFJVGSZYAN-UHFFFAOYSA-N

Molecule Structure SMILES String: COCCN(Cc1ccccc1O)c2ncnc3[nH]cnc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1003694
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    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
    4.8498    4.2000    0.0000 N   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
    2.4249    4.2000    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
    1.2125    2.1000    0.0000 C   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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 N   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
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 N   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  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  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  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003694-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.4088    2.2100    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    2.0693    0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    0.6964    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    0.5351    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    0.9201    2.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    0.9921    3.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -0.2196    4.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -1.4423    4.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -2.4918    5.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -2.3510    6.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -1.1629    6.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -0.1167    5.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    1.0477    6.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    0.9106    2.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755    0.5584    1.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    0.4919    2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    0.7202    3.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    1.0634    4.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6354    1.3502    5.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    1.6414    6.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    1.5741    5.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    1.1940    4.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    3.2682    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    1.6513    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.8597   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    0.2931   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.1245    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    1.1380    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -0.5181    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    1.1489    3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784    1.8915    4.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -1.5799    3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.4138    5.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -3.1645    7.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -1.0719    7.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    1.0699    7.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110    0.2133    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5711    1.3352    5.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671    1.8932    7.2112 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 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2293👍, 0💬