Molecule FYI-1004296

A

Molecule Summary:

ID: FYI-1004296
Names:
InChIKey: UBMRLSOPCGDGEN-UHFFFAOYSA-N
SMILES: COC(=O)c3ccc(NCc2cnc1nc(N)nc(N)c1n2)cc3.Br

Received at FYIcenter.com on: 2023-08-28

Molecule ID: FYI-1004296 Edit

Molecule Structure InChIKey: UBMRLSOPCGDGEN-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c3ccc(NCc2cnc1nc(N)nc(N)c1n2)cc3.Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1004296
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   13.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   12.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   11.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    9.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421    8.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    9.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207    7.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    6.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    2.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205    4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    5.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   10.3815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   11.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   12.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   13.0126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   13.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.8737    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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21 20  2  0  0  0  0
 21  4  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 24  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004296-3D
FYIcenter.com

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.8572    1.8659    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    1.7438    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    1.2971    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.9832   -0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    1.2386    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689    0.9319   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.9149   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    1.1902    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804    1.1751    0.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5625    0.8705   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8729    2.1055   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2033    2.5421   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826    3.6455   -2.2043 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4969    4.3465   -2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7963    5.4468   -3.5529 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    6.1566   -4.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505    7.2980   -4.9379 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180    5.7675   -4.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1641    4.6717   -3.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989    4.3119   -3.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1627    3.9224   -2.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820    2.8107   -1.9481 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    1.4724    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    1.5033    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -1.3276    2.7587 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    2.3018    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.8694    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    2.5382    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    0.7178   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    0.6843   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130    1.2568    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453    0.0573   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5113    0.4644   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0146    2.0051   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1324    7.5925   -5.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141    7.8403   -5.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    4.8772   -3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    3.4900   -2.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    1.6774    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    1.7329    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974   -1.3899    1.3059 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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1712👍, 0💬