Molecule FYI-1003529

A

Molecule Summary:

ID: FYI-1003529
Names:
InChIKey: ZOLKLVRTGKGWGT-PKNBQFBNSA-N
SMILES: CCn4c(=O)c3c(nc(/C=C/C2=c1cc(C)cc1C(OC)=CC2)n3C)n(CC)c4=O

Received at FYIcenter.com on: 2023-06-28

Molecule ID: FYI-1003529 Edit

Molecule Structure InChIKey: ZOLKLVRTGKGWGT-PKNBQFBNSA-N

Molecule Structure SMILES String: CCn4c(=O)c3c(nc(/C=C/C2=c1cc(C)cc1C(OC)=CC2)n3C)n(CC)c4=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003529
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5904    7.2115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    4.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.9205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8446    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    8.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    8.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    9.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    9.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    9.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    8.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
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  9  8  1  0  0  0  0
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 20 19  2  0  0  0  0
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 21 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24  5  1  0  0  0  0
 25 24  1  0  0  0  0
 25  1  1  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29  1  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003529-3D
FYIcenter.com

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3727   -0.5133   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    0.0566    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    1.4395    0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.6837    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.8028    1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    3.0791    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    4.0383    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584    5.2817    1.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    5.1330    2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046    6.1869    2.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    7.4656    2.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213    8.6941    2.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394    9.9320    2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   10.3933    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556   11.7421    2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   12.7039    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   12.1842    2.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876   11.1173    3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   11.0601    3.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942   12.2772    4.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5414   12.2679    4.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    9.8370    4.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665    8.5476    3.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    3.7762    2.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951    3.1428    3.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    3.7518    0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6165    2.1410   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2572    8.0033    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
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  3 29  1  0  0  0  0
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 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
$$$$

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2023-07-05, 1479👍, 0💬