Molecule FYI-1008588

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A

Molecule Summary:

ID: FYI-1008588
Names:
InChIKey: MCWPUONIOSZJTQ-UHFFFAOYSA-N
SMILES: C=C(Br)CNc1ncnc(N)c1Cl

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008588 Edit

Molecule Structure InChIKey: MCWPUONIOSZJTQ-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(Br)CNc1ncnc(N)c1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1008588
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Br  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
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 Cl  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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  2  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008588-3D
FYIcenter.com

 21 21  0     0  0  0  0  0  0999 V2000
    3.7067   -1.1403   -1.2878 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -2.3973    0.3254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.1141    0.0889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    1.5577   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    0.9985   -0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -1.2407    0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.2476    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    0.8268   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.7326    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -0.2944    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    0.0979    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399    1.8585   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    0.3324    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    1.5650    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    1.3771   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.0445    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    2.9037   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905   -2.1926   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.8890    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388   -0.1962    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    1.0621    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1356👍, 0💬