Molecule FYI-1003103

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A

Molecule Summary:

ID: FYI-1003103
Names:
InChIKey: KMMCDEQCSKZIRQ-UHFFFAOYSA-N
SMILES: Nc2ncc(c1ccc(O)cc1)cc2c3ccc(O)cc3

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003103 Edit

Molecule Structure InChIKey: KMMCDEQCSKZIRQ-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc2ncc(c1ccc(O)cc1)cc2c3ccc(O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003103
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    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  3  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
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14 13  2  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 21 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003103-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
    5.9022    2.1447    0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    1.8490    0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -2.8616   -0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.8456   -0.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -0.7526   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -0.7829   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -0.0045    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -0.0710   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -0.1033   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1355   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -2.1645   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    0.2873    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.4256   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    1.1805   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.7312    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    1.0093    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    1.1476   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    1.8364   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -0.0755    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    1.4394    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    1.2084    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848    1.0130    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -2.7985   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -0.0404    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    0.2065   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.6962   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -1.7187    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.2337    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    1.4771   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080    2.8340   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7636   -0.5726    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -2.4127   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -3.8553   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.3607   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8835    1.2691    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 34  1  0  0  0  0
  2 21  1  0  0  0  0
  2 35  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2023-06-12, 2660👍, 0💬