Molecule FYI-1003173

A

Molecule Summary:

ID: FYI-1003173
Names:
InChIKey: BYOGTADJNBEMTL-UHFFFAOYSA-N
SMILES: Oc3ccc(O)c(CNC2CC(O)Nc1ccc(O)cc12)c3

Received at FYIcenter.com on: 2023-05-18

Molecule ID: FYI-1003173 Edit

Molecule Structure InChIKey: BYOGTADJNBEMTL-UHFFFAOYSA-N

Molecule Structure SMILES String: Oc3ccc(O)c(CNC2CC(O)Nc1ccc(O)cc12)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003173
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    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  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  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
 21 10  1  0  0  0  0
 22  7  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003173-3D
FYIcenter.com

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.5148    1.8498   -3.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    1.3608   -2.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    0.1459   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -0.3165   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    0.4416   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -0.0281    1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.6728   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    2.5358    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    2.7004   -0.7075 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273    3.4903   -0.0767 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2240    2.9626    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.8031    2.4226 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2483    3.3379    3.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    5.1651    2.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    5.7654    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    7.1664    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    7.8113   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    7.0508   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    7.6403   -2.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    5.6608   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    4.9985   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    2.1185   -1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    1.2228   -4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.4454   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -1.2672   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.8812    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    2.0830    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    3.5070    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    1.7664   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.3425   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    3.0035    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907    1.9010    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    3.7537    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    3.6565    3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    5.7296    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    7.7654    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    8.8950   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    8.5988   -2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    5.0869   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    3.0627   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
$$$$

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2023-06-12, 392👍, 0💬