Molecule FYI-1007589

A

Molecule Summary:

ID: FYI-1007589
Names:
InChIKey: MPQLSYDEJNKKMX-UHFFFAOYSA-N
SMILES: COC(=O)c2c[n-]n3c(c1ccc(Br)cc1)cc[n+]23

Received at FYIcenter.com on: 2024-03-05

Molecule ID: FYI-1007589 Edit

Molecule Structure InChIKey: MPQLSYDEJNKKMX-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c2c[n-]n3c(c1ccc(Br)cc1)cc[n+]23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007589
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    6.4206    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.1249    6.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    5.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.7520    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1766    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  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 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  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  5  1  0  0  0  0
 18  8  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007589-3D
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.3925    0.6942   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.7575   -0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.9490    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    1.0789    2.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821    0.9693    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    0.8903   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157    0.9214    0.0211 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.0251    1.0359    1.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189    1.0831    2.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124    1.0857    2.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0886    1.1152    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4776    1.1368    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2953    1.1244    1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1732    1.1627    1.7902 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    1.0882    3.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    1.0706    3.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515    1.1366    3.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    1.1282    3.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045    1.0578    1.9541 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0510    0.2561   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    1.7041   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    0.0600    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055    0.7992   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    1.1324    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9008    1.1667   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3730    1.0753    4.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412    1.0422    4.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    1.1745    4.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.1554    3.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  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  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
M  END
$$$$

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