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
    2.7160    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 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
    1.8386    4.8187   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    5.4043   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    2.4312   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    2.1410   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -1.4969   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -0.6297   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    0.1308   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -0.5780    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.0204    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    5.9617    3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    7.6301    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    9.7751    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   12.1932    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   13.3667    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   13.3267    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358   13.2208    2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8278   13.3054    5.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225   11.8154    4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4590   11.7534    5.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022    9.7113    4.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249    7.9538    4.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    8.0033    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290    3.8799    3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    2.5680    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    2.4804    3.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    5.6051    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    4.4229   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793    5.8788   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    6.1635   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    4.6325   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-05, 2161👍, 0💬