Molecule FYI-1006173

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A

Molecule Summary:

ID: FYI-1006173
Names:
InChIKey: GMBPWPWXZLZYPR-GIDUJCDVSA-N
SMILES: O=C(O)C(Cc1c[nH]cn1)/N=C/c2ccccc2O

Received at FYIcenter.com on: 2023-11-29

Molecule ID: FYI-1006173 Edit

Molecule Structure InChIKey: GMBPWPWXZLZYPR-GIDUJCDVSA-N

Molecule Structure SMILES String: O=C(O)C(Cc1c[nH]cn1)/N=C/c2ccccc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006173
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    4.3306    0.0000 N   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  2  1  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
  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  4  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  2  0  0  0  0
 19 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006173-3D
FYIcenter.com

 32 33  0  0  1  0  0  0  0  0999 V2000
    1.0746    0.2755   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.1443   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.3782   -1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -0.2585    1.1568 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4930   -1.6121    1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -2.7476    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -3.2373   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -4.1906   -0.8963 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -4.2981   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -3.4564    0.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -0.2519    0.8233 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529   -0.0278    1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045    0.0768    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936   -0.0847    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569    0.0494   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    0.3455    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9502    0.5045    2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849    0.3695    2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110    0.5287    3.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    0.1769   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    0.5336    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.5489    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -1.8395    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -2.9607   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -4.7027   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -4.9895   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    0.1201    2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196   -0.3177   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311   -0.0794   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4968    0.4498    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532    0.7322    3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546    0.7316    4.4637 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 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  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
  9 26  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
$$$$

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2023-12-08, 339👍, 0💬