Molecule FYI-1007744

A

Molecule Summary:

ID: FYI-1007744
Names:
InChIKey: QPWJAIUKYMKWGA-UHFFFAOYSA-N
SMILES: O=Nc2c(c1cccc(N(=O)=O)c1)nc3ncccn23

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007744 Edit

Molecule Structure InChIKey: QPWJAIUKYMKWGA-UHFFFAOYSA-N

Molecule Structure SMILES String: O=Nc2c(c1cccc(N(=O)=O)c1)nc3ncccn23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007744
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3780    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.6959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    0.8611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9637    0.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007744-3D
FYIcenter.com

 27 29  0     0  0  0  0  0  0999 V2000
   -0.2524   -2.2912    1.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924    0.7612    0.6422 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6484    1.6138    1.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -0.2626    0.3157 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    1.0193   -0.9433 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    1.5911   -0.7742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.9787    1.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    0.9190    0.8637 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5714    0.0032   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -0.1631   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.8030    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.8513   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    0.4526    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -0.9405   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -0.6763    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.2916    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.1015   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705   -0.4855   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    0.0119    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    1.1874   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    1.0556    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.4274   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -1.5546    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -1.7066   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -0.6332   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -0.2351    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    1.7574   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
$$$$

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2024-03-23, 1252👍, 0💬