Molecule FYI-1003274

A

Molecule Summary:

ID: FYI-1003274
Names:
InChIKey: NAIXRHKXWFRBJR-UHFFFAOYSA-N
SMILES: Oc3ccc(O)c(c2cnc(c1cc(O)ccc1O)o2)c3

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003274 Edit

Molecule Structure InChIKey: NAIXRHKXWFRBJR-UHFFFAOYSA-N

Molecule Structure SMILES String: Oc3ccc(O)c(c2cnc(c1cc(O)ccc1O)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003274
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.5764    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    6.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    6.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    4.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    6.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    7.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    8.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    7.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0451    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    8.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3610    5.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    0.0000    0.0000 O   0  0  0  0  0  0  0  0  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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
  8 18  1  0  0  0  0
 11 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003274-3D
FYIcenter.com

 32 34  0     0  0  0  0  0  0999 V2000
    0.0049    0.0336    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    2.3819   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    2.3642   -0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -3.0737    0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -3.0984    0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    2.0260    0.7495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    0.2348    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    0.8190    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.2297    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.8270    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651    1.0310   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -1.1446    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.0270    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    1.0118   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.1515    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -1.7278    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    0.4479   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -1.7507    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    0.4127   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722   -0.9315   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.9684   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -1.7782    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    2.8909    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -1.7759    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    1.0553   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    1.0091   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485   -1.3801   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107   -1.4296   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045    2.7592   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    2.7303   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -3.4679    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163   -3.4817    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
$$$$

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2023-06-12, 1874👍, 0💬