Molecule FYI-1011085

A

Molecule Summary:

ID: FYI-1011085
Names:
InChIKey: YJEPWPHGSUGAOY-UHFFFAOYSA-N
SMILES: O=C2Nc1ccc(F)cc1C25NN=C(c4ccc3cnccc3c4)S5

Received at FYIcenter.com on: 2024-07-26

Molecule ID: FYI-1011085 Edit

Molecule Structure InChIKey: YJEPWPHGSUGAOY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2Nc1ccc(F)cc1C25NN=C(c4ccc3cnccc3c4)S5

Download SDF Download SVG Structure in 2D SDF:

FYI-1011085
FYIcenter.com

 25 29  0  0  0  0  0  0  0  0999 V2000
    9.6330    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4468    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4468    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330    2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8191    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8191    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    0.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694    1.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    3.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    2.9010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3920    4.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    4.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    5.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    4.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    3.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0313    2.7543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    7.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    8.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
  5 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011085-3D
FYIcenter.com

 36 40  0  0  1  0  0  0  0  0999 V2000
    1.4817   -0.3428   -0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -0.3943   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    0.6840   -0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    0.3105   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    1.0935   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    0.4665   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384   -0.8980    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410   -1.4777    0.3251 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940   -1.6644    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -1.0378    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.5887    0.4019 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3646   -2.7878   -0.3920 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -3.9427    0.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.7467    1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -4.8736    2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -6.1428    1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -7.2543    2.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -7.1215    4.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -8.1878    4.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -8.1986    6.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -7.0783    6.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -5.9052    6.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -5.9068    4.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -4.7525    3.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -2.0943    2.1058 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    1.5896   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515    2.1443   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738    1.0400   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -2.7256    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -2.7589   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -6.2713    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -8.2185    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -9.0840    4.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   -7.1532    7.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -5.0315    6.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028   -3.7825    4.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-06, 1577👍, 0💬