Molecule FYI-1004519

A

Molecule Summary:

ID: FYI-1004519
Names:
InChIKey: OGYULIZMANFYJS-UHFFFAOYSA-N
SMILES: NCC#Cc3cccc(C(=O)NCc1cccc2[nH]c(CN)nc12)c3

Received at FYIcenter.com on: 2023-09-12

Molecule ID: FYI-1004519 Edit

Molecule Structure InChIKey: OGYULIZMANFYJS-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC#Cc3cccc(C(=O)NCc1cccc2[nH]c(CN)nc12)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004519
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5959    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    4.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    3.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    9.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    5.6000    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 11  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  3  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  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  2  0  0  0  0
 25 16  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004519-3D
FYIcenter.com

 44 46  0  0  0  0  0  0  0  0999 V2000
    4.0666   -0.5465    0.5527 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167    0.1420    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    1.1793   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    2.0691   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    3.0226   -2.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    4.1812   -2.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    5.0428   -3.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    4.6823   -4.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    3.5440   -5.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    3.1713   -6.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    4.0659   -7.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    1.8289   -7.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    1.3520   -8.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    0.5958   -8.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    1.3836   -8.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    0.8104   -8.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130   -0.4599   -8.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996   -1.1687   -9.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803   -2.3894   -9.7481 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -2.8188   -9.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -4.2258  -10.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266   -4.5633  -11.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -1.8890   -9.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675   -0.7656   -9.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    2.7760   -4.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -1.2655    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -1.0268   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   -0.5695   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721    0.6415    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    4.4177   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    5.9778   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    5.2876   -5.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.1199   -6.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    2.2365   -9.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    0.7177   -8.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    2.4699   -8.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    1.3536   -7.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009   -0.8972   -8.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -2.9387  -10.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519   -4.3638  -11.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657   -4.9994   -9.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -3.9325  -12.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653   -5.4904  -11.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.9955   -4.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  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 25  2  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  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 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  2  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1885👍, 0💬