Molecule FYI-1013346

A

Molecule Summary:

ID: FYI-1013346
Names:
InChIKey: HPOZHIKLFHUAOT-UHFFFAOYSA-N
SMILES: N#Cc3ccc(NC(=O)CCc2nc1ccccc1[nH]2)cc3

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013346 Edit

Molecule Structure InChIKey: HPOZHIKLFHUAOT-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3ccc(NC(=O)CCc2nc1ccccc1[nH]2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013346
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    6.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013346-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
   -0.5951    3.2988   -0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    0.3885   -1.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    0.5013    0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    1.5721    0.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238   -2.1021   -0.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.6620   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.1944   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    3.2605    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.9111   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -0.8142    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    2.7290    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -2.1262   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.9891    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -3.2854   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -3.2203    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    0.8072    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.3368    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    1.1966   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -1.0912    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    0.4422   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -0.7017    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636   -1.4745   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.9692   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259    3.1108    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    4.3516    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    3.0408    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    0.6926   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.1741   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.9491    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    1.2203    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -4.2551   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -4.1387    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.6518    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    2.0693   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -1.9807    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545    0.7577   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 1104👍, 0💬