Molecule FYI-1003325

A

Molecule Summary:

ID: FYI-1003325
Names:
InChIKey: BANRMMWGANHCDH-UHFFFAOYSA-N
SMILES: Cc2ncc(c1cc(F)c(O)c(F)c1)cc2c3ccc(O)c(C#N)c3

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003325 Edit

Molecule Structure InChIKey: BANRMMWGANHCDH-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2ncc(c1cc(F)c(O)c(F)c1)cc2c3ccc(O)c(C#N)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003325
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.6995    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  2  0  0  0  0
  8  7  1  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  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 17  9  1  0  0  0  0
 18  8  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20  6  1  0  0  0  0
 21 20  1  0  0  0  0
 22  5  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  3  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003325-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.4553    0.0307   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -0.0751   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    1.1385   -0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    1.1810    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    0.0684   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.1855   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    1.2720   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    1.3789   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408    2.4312   -1.2082 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1427    0.4161   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5045    0.5288   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265   -0.6657    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559   -1.6172    1.1989 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -0.7821    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -1.1685    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -1.2920   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -2.6555    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -3.7479   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -5.0523   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -5.2937    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -6.5622    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -4.2409    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -4.4458    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972   -4.5455    2.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -2.9454    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    1.0677   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -0.5750   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.2523    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    2.1921    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    2.0543   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307    1.3573   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   -1.6422    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -2.0764    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -3.6063   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -5.8604   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -7.1959   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -2.1686    1.3391 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 16  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  3  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 2631👍, 0💬