Molecule FYI-1003058

A

Molecule Summary:

ID: FYI-1003058
Names:
InChIKey: JUQSUBXNHVMDLB-AAEUAGOBSA-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-1003058 Edit

Molecule Structure InChIKey: JUQSUBXNHVMDLB-AAEUAGOBSA-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-1003058
FYIcenter.com

 25 27  0  0  1  0  0  0  0  0999 V2000
   10.7522    9.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    8.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5396    6.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5396    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    4.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    1.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5396    1.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    6.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    6.8950    0.0000 O   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 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20  6  1  0  0  0  0
 21 20  1  0  0  0  0
 22  5  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  3  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003058-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
   16.2360    6.1440    5.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3695    5.9490    5.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2710    5.7655    4.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1344    6.5755    4.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0288    6.4808    3.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021    7.3081    3.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    6.7531    3.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439    7.4256    3.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642    6.8812    3.4041 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    5.4357    3.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2772    4.9958    5.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    5.3800    5.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    5.5211    4.9805 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6924    4.7176    5.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    5.0551    6.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.8536    4.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    5.1012    3.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    8.7327    4.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6680    9.3348    4.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7921    8.6179    4.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    9.2760    4.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1197    5.5179    2.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322    4.6719    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3026    4.7997    3.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3773    3.9632    3.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1191    7.2802    5.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730    5.7468    2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    7.2119    2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997    4.8705    2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2078    5.4353    5.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063    3.9068    5.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    6.3410    6.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    4.6338    6.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    6.5732    4.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    4.5320    7.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    5.6758    7.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    5.6127    2.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550    4.0215    3.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    9.3367    4.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719   10.2092    4.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6705    9.2845    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3140    5.3979    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2390    3.9246    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1786    3.2505    2.3693 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 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10  9  1  0  0  0  0
 10 29  1  6  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  6  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, 466👍, 0💬