Molecule FYI-1003070

A

Molecule Summary:

ID: FYI-1003070
Names:
InChIKey: LIPRPKJCYMRJKJ-JOCQHMNTSA-N
SMILES: N#Cc3cc(c2cc(N[C@H]1CC[C@H](O)CC1)[nH]n2)ccc3O

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

Molecule ID: FYI-1003070 Edit

Molecule Structure InChIKey: LIPRPKJCYMRJKJ-JOCQHMNTSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(N[C@H]1CC[C@H](O)CC1)[nH]n2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003070
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    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
    5.9823    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727    7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5879    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185    9.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8414   10.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    9.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   11.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033    8.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    6.3543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    5.0229    0.0000 N   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
    5.4873   12.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   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
    0.0000    0.0000    0.0000 O   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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  2  0  0  0  0
 14 13  1  0  0  0  0
 14  2  1  0  0  0  0
 15  1  1  1  0  0  0
 11 16  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 15 17  1  0  0  0  0
 19 22  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003070-3D
FYIcenter.com

 40 42  0  0  1  0  0  0  0  0999 V2000
   15.9882    5.7846    1.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4249    6.6431    1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6659    7.6765    2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2680    7.6726    2.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    8.6760    2.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    8.6969    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407    7.5940    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849    8.1423    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6305    7.6428    2.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    6.3127    2.9498 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7847    6.3701    3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    4.9946    3.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    4.0280    2.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8918    2.7472    2.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    3.9189    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    5.2819    1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0881    9.4952    2.5709 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3708    9.8592    2.7200 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1564    9.6810    3.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477    9.6863    3.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2985    8.6854    3.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6602    8.6931    3.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7837    6.8960    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3888    6.5437    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361    8.1038    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672    6.0319    3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    6.8217    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    7.0268    4.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    5.0764    4.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    4.5951    4.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    4.3791    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    2.3813    3.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    3.2309    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    3.4695    3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9893    5.6424    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5231    5.1664    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816   10.2188    2.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5758   10.4724    4.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0205   10.4767    4.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9426    9.4864    3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10  9  1  0  0  0  0
 10 26  1  1  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  6  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  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
 19 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
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
$$$$

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2023-06-19, 668👍, 0💬