Molecule FYI-1007182

A

Molecule Summary:

ID: FYI-1007182
Names:
InChIKey: WAGYQMRLXQHTIT-ZHACJKMWSA-O
SMILES: CC(=O)[OH+]c3cc(/C=C/c2nc1ccccc1s2)nc4ccccc34

Received at FYIcenter.com on: 2024-02-06

Molecule ID: FYI-1007182 Edit

Molecule Structure InChIKey: WAGYQMRLXQHTIT-ZHACJKMWSA-O

Molecule Structure SMILES String: CC(=O)[OH+]c3cc(/C=C/c2nc1ccccc1s2)nc4ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1007182
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    7.0959    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4247    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    9.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661    3.4653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
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 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007182-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.0822    1.3976   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    1.6106   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    2.5175   -2.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.6647   -1.0043 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.6800    0.6697   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    1.8789   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7729    1.8599   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286    3.1128   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8717    3.1812   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    4.4359   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661    5.6192   -1.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232    6.6183   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    7.9985   -1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7385    8.8976   -1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0510    8.4375   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3281    7.0736   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2468    6.1813   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643    4.4712   -1.3622 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605    0.7117   -0.9227 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096   -0.4539   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796   -1.6009   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080   -2.8673   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -2.9977   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -1.8594   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984   -0.5558   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    2.2826   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    1.2754   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    0.5264   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -0.1734   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    2.8468   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.0259   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719    2.2816   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6462    8.3571   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5397    9.9625   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8731    9.1473   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3534    6.7165   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657   -1.5096   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -3.7448   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -3.9892   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -2.0469   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

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2024-02-18, 894👍, 0💬