Molecule FYI-1002610

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A

Molecule Summary:

ID: FYI-1002610
Names:
InChIKey: GRJWAIHYKRUUOS-UHFFFAOYSA-N
SMILES: COc1nc(NC(C)=O)nc(C)c1Br

Received at FYIcenter.com on: 2023-04-12

Molecule ID: FYI-1002610 Edit

Molecule Structure InChIKey: GRJWAIHYKRUUOS-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1nc(NC(C)=O)nc(C)c1Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1002610
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2747    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
    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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   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
    7.2747    2.8000    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002610-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
   -3.8692   -0.3745    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -2.2228   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -1.1118    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    1.7275    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    1.0196    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -0.6168    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    1.3793   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.6946    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -0.8930   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    2.5258   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    0.1139    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.8347   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -3.1497   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    2.5083    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    3.4811   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    2.5080   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    2.0148    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    1.4500   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332    0.1075    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4698    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -4.1584   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -3.0427    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -3.0424   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
$$$$

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2023-04-17, 395👍, 0💬