Molecule FYI-1000316

Home > Molecule

A

Molecule Summary:

ID: FYI-1000316
SMILES: Cc1n[nH]c(C(=O)N[C@H](C)c2cccc(Br)c2)n1

Received at FYIcenter.com on: 2021-04-05

Molecule ID: FYI-1000316 Edit

Molecule Structure SMILES String: Cc1n[nH]c(C(=O)N[C@H](C)c2cccc(Br)c2)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000316
FYIcenter.com

 18 19  0  0  1  0  0  0  0  0999 V2000
    9.3598    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 N   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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    2.1076    0.0000 N   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  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  1  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18  5  2  0  0  0  0
 18  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000316-3D
FYIcenter.com

 31 32  0  0  1  0  0  0  0  0999 V2000
    9.0174   -3.7165   -6.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4004   -4.0548   -5.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589   -5.1556   -5.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350   -5.0657   -3.8221 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624   -3.9515   -3.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904   -3.6160   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -4.3232   -1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985   -2.4497   -1.4424 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3135   -1.9637   -0.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9981   -1.2601    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5817   -1.1450    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473    0.2476   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846    0.9062   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0682    0.1891    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0080   -1.1811    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5981   -2.1610    0.6681 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7813   -1.8441    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455   -3.2784   -4.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -4.3906   -7.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1065   -3.8036   -6.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7644   -2.6950   -6.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637   -5.7858   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   -1.9317   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3765   -2.8342    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -0.5935   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -0.6793    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -2.0033    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470    0.8391   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9308    1.9813   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0252    0.7029    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529   -2.9218    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
  9 24  1  1  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-07-26, 823👍, 0💬