Molecule FYI-1006149

A

Molecule Summary:

ID: FYI-1006149
Names:
InChIKey: YKAOHYLSUWMVOW-VIZOYTHASA-N
SMILES: Nc2ccc(C(=O)N/N=C/c1ccc(B(O)O)o1)cc2

Received at FYIcenter.com on: 2023-11-28

Molecule ID: FYI-1006149 Edit

Molecule Structure InChIKey: YKAOHYLSUWMVOW-VIZOYTHASA-N

Molecule Structure SMILES String: Nc2ccc(C(=O)N/N=C/c1ccc(B(O)O)o1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006149
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.2045    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    3.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    1.8760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    2.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6458    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8283    1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0685    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1263    3.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9439    4.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7036    3.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.8128    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    4.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3667    3.9972    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 10 12  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006149-3D
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.2954    0.0291   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.0663   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -1.1167   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -1.0733    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    0.1568   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    0.1689    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -0.8931    0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405    1.3262    0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    1.3124    0.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890    2.4070    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6457    2.4015    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4455    3.5246    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7272    3.0682    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6318    1.6900    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8038    0.6697    0.8996 B   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5256   -0.7669    0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1685    1.1194    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3761    1.3234    0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    1.3415   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    1.2915   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.8678   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.9007   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -2.0739   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -2.0080    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    2.2305   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6844    3.3625    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1319    4.5536    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6180    3.6788    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6393   -0.8898    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2481    2.0521    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    2.3208   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    2.2146   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

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2023-12-08, 1004👍, 0💬