Molecule FYI-1004539

A

Molecule Summary:

ID: FYI-1004539
Names:
InChIKey: YWMGHWLNFXXOPG-UHFFFAOYSA-N
SMILES: NCC#Cc3cccc(C(=O)NCc1cc(F)cc2[nH]cnc12)c3

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004539 Edit

Molecule Structure InChIKey: YWMGHWLNFXXOPG-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC#Cc3cccc(C(=O)NCc1cc(F)cc2[nH]cnc12)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004539
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.2165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    6.9999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463    5.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 O   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  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  1  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 10 16  1  0  0  0  0
  8 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  3  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004539-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.4085    0.0140   -0.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.1273   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    1.1166    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    1.9621    1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    2.9936    2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    4.2307    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    5.2486    3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    5.0406    4.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    3.7948    4.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    3.6647    5.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    4.5703    6.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707    2.4744    5.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2330    2.2553    6.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798    2.6553    5.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1113    3.9327    6.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4228    4.2654    5.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8582    5.5100    6.0422 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3013    3.3338    5.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7243    2.1174    4.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2285    0.9537    4.3858 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1778    0.3116    3.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0569    0.6625    4.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3788    1.8086    5.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    2.7663    3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -0.6379   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    0.9168   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    0.4184   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -0.8490    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    4.4091    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    6.2185    3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    5.8464    4.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686    1.7639    4.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2377    1.1845    6.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216    2.7864    7.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4858    4.6813    6.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    3.5843    5.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1021    0.5161    4.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2970   -0.4057    2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    1.7862    3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1298👍, 0💬