Molecule FYI-1001055

Home > Molecule

A

Molecule Summary:

ID: FYI-1001055
SMILES: CC2=C(C(OC)=O)C(C(C(OC)=O)=C(C)N2)([H])C1=CC=CC(Br)=C1

Received at FYIcenter.com on: 2021-11-16

Molecule ID: FYI-1001055 Edit

Molecule Structure SMILES String: CC2=C(C(OC)=O)C(C(C(OC)=O)=C(C)N2)([H])C1=CC=CC(Br)=C1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001055
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17 18  1  0  0  0  0
 18  8  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 17 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001055-3D
FYIcenter.com

 41 42  0  0  1  0  0  0  0  0999 V2000
   -2.5913    1.2002    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    0.2994   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -1.0496    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.8292    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -3.1642    0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -4.0038    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -1.3328    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -1.7912   -0.1666 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2087   -0.8909    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -1.5638    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -2.9059    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -3.6982    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -1.0084    0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    0.4526   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.4937   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.9848   -0.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -2.5713    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -2.4421   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -1.6658   -2.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -2.2589   -3.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -3.6394   -4.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -4.4175   -2.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -6.2914   -3.1279 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -3.8302   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.6909    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    1.8447   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    1.8417    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -4.7872    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -4.4709    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -3.4786    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -4.7268    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251   -3.3556    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -3.6927   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    1.1146   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.9689    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    2.2785   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    2.0030   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -0.5835   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -1.6407   -4.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -4.0953   -5.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -4.4530   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-03-29, 1689👍, 0💬