Molecule FYI-1003300

A

Molecule Summary:

ID: FYI-1003300
Names:
InChIKey: AZKUKSDWVUXITJ-UHFFFAOYSA-N
SMILES: COc3cccc(c2ncc(c1ccccc1N(=O)=O)o2)c3OC

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003300 Edit

Molecule Structure InChIKey: AZKUKSDWVUXITJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2ncc(c1ccccc1N(=O)=O)o2)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003300
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.8273    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    3.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    7.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    7.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    8.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003300-3D
FYIcenter.com

 38 40  0     0  0  0  0  0  0999 V2000
    0.5754    0.0465    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    1.7193   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651    0.3474    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -2.4983    0.0591 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.8622   -1.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    1.4343   -1.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -1.7117   -0.6411 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7561   -0.2250   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    0.4632   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    0.8402   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    0.6257    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    0.4184   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.5546    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -0.2678    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.6069   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    1.6809   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    1.6854    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345   -2.2408    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -1.5975    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243   -0.7797    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    1.5126    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    0.2800    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773    2.7173    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -0.4266    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -2.0868    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    2.4423   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    2.6534    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -3.2769    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -2.1932    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357   -1.7344    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    2.3374    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863    0.1455    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    3.6980   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    2.6462    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    2.6265    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359   -0.7284    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558   -1.2782   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3767    0.2191    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1647👍, 0💬