Molecule FYI-1006150

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A

Molecule Summary:

ID: FYI-1006150
Names:
InChIKey: DDXKCFFOZKRKPI-VGOFMYFVSA-N
SMILES: O=C(N/N=C/c1ccc(B(O)O)o1)c2ccncc2

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

Molecule ID: FYI-1006150 Edit

Molecule Structure InChIKey: DDXKCFFOZKRKPI-VGOFMYFVSA-N

Molecule Structure SMILES String: O=C(N/N=C/c1ccc(B(O)O)o1)c2ccncc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006150
FYIcenter.com

 19 20  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 N   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
  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006150-3D
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2535    0.7715   -0.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    0.4431   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -0.4088   -1.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -0.8796   -2.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -1.7078   -3.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -2.1757   -4.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -3.0463   -5.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -3.1914   -6.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -2.4027   -5.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -2.1996   -6.5529 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -1.3767   -5.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -2.8913   -7.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -1.8093   -4.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    0.9863    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    1.8235    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    2.3374    2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    2.0360    2.9829 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    1.2359    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    0.6978    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -0.7130   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -2.0600   -3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -3.5149   -5.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -3.8057   -7.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -0.7361   -5.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -3.1203   -8.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.0801    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    2.9786    3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    1.0159    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    0.0724    0.3727 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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
$$$$

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2023-12-08, 273👍, 0💬