Molecule FYI-1004486

A

Molecule Summary:

ID: FYI-1004486
Names:
InChIKey: JDJUYCTYOVQUOB-UHFFFAOYSA-N
SMILES: NCC4=NC3C(NC(=O)c1cccc2[nH]ccc12)=CC=CC3N4

Received at FYIcenter.com on: 2023-09-08

Molecule ID: FYI-1004486 Edit

Molecule Structure InChIKey: JDJUYCTYOVQUOB-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC4=NC3C(NC(=O)c1cccc2[nH]ccc12)=CC=CC3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004486
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    6.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23 15  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004486-3D
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
    1.7176    0.4182    0.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.1805   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -0.6216   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.5231   -3.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -1.3182   -3.8085 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0541   -1.9539   -5.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -1.5060   -6.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -2.1617   -7.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -3.3114   -7.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -1.4686   -8.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -0.5073   -8.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307    0.0441   -9.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -0.3397  -10.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.2836  -10.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -1.8405  -12.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -2.7252  -11.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -2.7541  -10.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -1.8545   -9.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -2.8802   -5.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -3.3127   -4.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0737   -1.6269  -13.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -3.2641  -12.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -3.3720  -10.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 23  1  0  0  0  0
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  5 22  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
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 23 40  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2443👍, 0💬