Molecule FYI-1003085

A

Molecule Summary:

ID: FYI-1003085
Names:
InChIKey: JUQSUBXNHVMDLB-YPMHNXCESA-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-1003085 Edit

Molecule Structure InChIKey: JUQSUBXNHVMDLB-YPMHNXCESA-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-1003085
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  6  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-1003085-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
   13.5069    3.4322    0.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4834    4.1211    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    4.9791    2.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1785    5.6413    2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0205    6.4841    3.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7621    7.2493    3.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    6.7008    3.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    7.3843    3.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612    6.8872    3.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536    5.4643    3.1497 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9612    4.7008    4.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737    4.8638    5.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    5.3444    4.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1434    6.7507    4.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    6.8174    5.6206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    7.7758    4.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    5.2710    2.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4369    8.6677    4.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004    9.2536    4.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7298    8.5481    4.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    9.2239    4.7150 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1215    6.5847    4.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3466    5.9681    4.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4777    5.1748    2.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6780    4.5896    2.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3559    5.5074    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681    5.7132    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806    7.4677    3.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293    5.0236    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    5.0176    5.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    3.6358    4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    5.5684    6.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    3.9028    5.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    4.6911    4.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    6.0195    6.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    7.7392    5.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    5.9936    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    4.2665    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566    9.2839    4.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5759   10.1532    4.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5779    9.2511    3.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0459    7.1706    5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1746    6.1248    4.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3556    4.9299    3.3069 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 14  1  0  0  0  0
 13 17  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

2023-06-19, 2887👍, 0💬