Molecule FYI-1008982

A

Molecule Summary:

ID: FYI-1008982
Names:
InChIKey: QLUCIPQQTVQFQR-UHFFFAOYSA-N
SMILES: COc4ccc3nc(O)c(C2CC(c1ccc(C)cc1)=NN2C(C)=O)cc3c4

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1008982 Edit

Molecule Structure InChIKey: QLUCIPQQTVQFQR-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc3nc(O)c(C2CC(c1ccc(C)cc1)=NN2C(C)=O)cc3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1008982
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.8413   12.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   12.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165   12.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   12.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   12.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   10.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    8.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    8.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8590    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    4.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    5.8620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961    5.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
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  9  8  1  0  0  0  0
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 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 28 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008982-3D
FYIcenter.com

 49 52  0     1  0  0  0  0  0999 V2000
   -1.8900   -3.1140    1.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -3.8975   -1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119    3.5630   -1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -2.1576   -0.6110 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616   -1.3378   -0.9426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -1.3936    1.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -1.9401    0.7487 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5049   -1.0517    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -1.2792    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.6812    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.0801    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -2.0142    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683    0.3286    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    0.5384    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -3.1088   -1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.1392    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    0.9677    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    0.6420   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    1.7872   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.4177    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -3.1381   -2.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    2.3467   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    1.9202    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855    1.5946   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    2.2337    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4427    4.0771   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.9090    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5829    3.7693   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504    2.7724    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280    3.4406   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926    4.2531   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198    5.0503   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 26  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
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 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
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 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
$$$$

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2024-05-22, 1921👍, 0💬