Molecule FYI-1013666

A

Molecule Summary:

ID: FYI-1013666
Names:
InChIKey: BMBBBMGTHAHKAP-UHFFFAOYSA-N
SMILES: O=C(O)C4=CC(c1ccccc1F)n3ncc(Cc2ccccc2)c3N4

Received at FYIcenter.com on: 2025-01-20

Molecule ID: FYI-1013666 Edit

Molecule Structure InChIKey: BMBBBMGTHAHKAP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C4=CC(c1ccccc1F)n3ncc(Cc2ccccc2)c3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013666
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.1858    1.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6002    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9697    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9064    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4738    3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1043    3.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    5.2020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    6.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593    3.7033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 17  2  0  0  0  0
 25 14  1  0  0  0  0
 26 25  1  0  0  0  0
 26  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013666-3D
FYIcenter.com

 42 45  0  0  1  0  0  0  0  0999 V2000
    1.0223    0.0900   -0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    0.2281    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    0.8457   -0.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -0.2476    1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -1.2507    2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -1.8083    3.2572 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2589   -3.3096    3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -4.1566    4.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -5.5407    4.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -6.0967    3.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -5.2673    2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -3.8911    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -3.1208    1.2298 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.1128    3.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655   -1.3635    4.6456 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   -0.4986    4.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.3570    3.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500    1.3893    2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    2.7050    3.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    3.0971    4.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    4.3399    5.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    5.2052    4.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    4.8282    3.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940    3.5877    2.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -0.0666    2.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.3321    1.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    0.6044   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -1.6915    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -1.5680    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -3.7447    4.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -6.1841    4.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -7.1728    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -5.6866    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585   -0.5243    5.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9711    1.4695    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9670    1.1241    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    2.4427    5.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925    4.6366    6.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    6.1743    5.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    5.5053    2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    3.3254    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    1.2751    1.3296 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  4  1  0  0  0  0
  3 27  1  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 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 598👍, 0💬