Molecule FYI-1003057

A

Molecule Summary:

ID: FYI-1003057
Names:
InChIKey: JUQSUBXNHVMDLB-WCQYABFASA-N
SMILES: N#Cc3cc(c2cc(N[C@@H]1CC[C@H](C(N)=O)C1)cnc2N)ccc3O

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

Molecule ID: FYI-1003057 Edit

Molecule Structure InChIKey: JUQSUBXNHVMDLB-WCQYABFASA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(N[C@@H]1CC[C@H](C(N)=O)C1)cnc2N)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003057
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7057    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    3.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  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  1  0  0  0  0
 10  9  1  6  0  0  0
 11  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 10 19  1  0  0  0  0
 20 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003057-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    1.9606    0.1668    2.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    0.0663    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    0.0150    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    1.1798    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    1.1937   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992    2.4587   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283    3.4745    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580    4.6991    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487    5.7499    1.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294    5.9361    2.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9880    6.2996    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    7.2972    2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340    7.7364    3.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3820    9.2497    3.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    9.8360    4.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976    9.9277    3.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    7.1468    3.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848    4.8427   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0045    3.9126   -2.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605    2.7569   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322    1.8564   -2.8423 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.0314   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.1857   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -1.1568   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -2.2728    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    2.0901    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734    3.2864    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    6.1073    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    5.0532    2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    5.4086    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    6.7528    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    6.8246    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    8.1331    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    7.3073    4.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   10.8444    4.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    9.3749    3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    6.8348    3.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    7.8771    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    5.7722   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809    2.3366   -3.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    1.4812   -3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -0.1088   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -2.0855   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475   -2.9502   -0.5093 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 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  1  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2638👍, 0💬