Molecule FYI-1008494

A

Molecule Summary:

ID: FYI-1008494
Names:
InChIKey: NQWSOVGZRULZLH-JMIUGGIZSA-N
SMILES: Cn4c(c2csc(N/N=C\\c1c#cc(F)cc1)n2)nc3ccccc34

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008494 Edit

Molecule Structure InChIKey: NQWSOVGZRULZLH-JMIUGGIZSA-N

Molecule Structure SMILES String: Cn4c(c2csc(N/N=C\c1c#cc(F)cc1)n2)nc3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1008494
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8426    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    3.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3043    4.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    7.9998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.7304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    6.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  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  1  0  0  0  0
 20 19  3  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 23  1  0  0  0  0
 24 18  2  0  0  0  0
 25 14  2  0  0  0  0
 25 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008494-3D
FYIcenter.com

 37 40  0  0  0  0  0  0  0  0999 V2000
   -2.2868    1.0543   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    0.0589   -1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -0.8674   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669   -1.2688   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338   -2.2069   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778   -2.5701   -0.1983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739   -1.5316   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5630   -1.4911   -2.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9290   -1.5882   -1.8860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6962   -2.6039   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6415   -4.1802   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9615   -5.2275   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4460   -5.7098   -1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8450   -6.2721   -3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2919   -7.3148   -3.8514 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7188   -5.5809   -3.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6382   -4.4503   -2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -0.9046   -1.8422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -1.4508    0.1861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -0.9033    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -1.1747    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -0.5313    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894    0.3654   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    0.6488   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -0.0017   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    1.1161   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    0.7830   -3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    2.0238   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699   -2.6962    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4741   -0.7334   -3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7499   -2.2723   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241   -5.7059   -4.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9367   -3.7184   -2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -1.8798    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -0.7438    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    0.8519   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    1.3629   -2.0974 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
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  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  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 1374👍, 0💬