Molecule FYI-1009115

A

Molecule Summary:

ID: FYI-1009115
Names:
InChIKey: FGZSLRSOGUWXMT-UHFFFAOYSA-N
SMILES: Oc3ncnc4cc(Nc2nc(c1ccc(Br)cc1)cs2)ccc34

Received at FYIcenter.com on: 2024-05-01

Molecule ID: FYI-1009115 Edit

Molecule Structure InChIKey: FGZSLRSOGUWXMT-UHFFFAOYSA-N

Molecule Structure SMILES String: Oc3ncnc4cc(Nc2nc(c1ccc(Br)cc1)cs2)ccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1009115
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.0682    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1063    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    7.3686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.4070    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  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  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  2  0  0  0  0
 24  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009115-3D
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2469    0.3498   -0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.1076    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    1.1410    0.9879 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    0.9180    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041   -0.2139    1.6265 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -1.2249    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361   -2.4350    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -3.5385    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.7561    0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -5.9838   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -6.2325   -0.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -7.5489   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -7.9634   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -7.2914   -2.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -7.5776   -3.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -8.5398   -2.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -8.8997   -3.7092 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -9.2249   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -8.9385   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -8.3464   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620   -7.4006    0.6109 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -3.3683   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -2.1775   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -1.1112    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    1.2571   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.7316    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -2.5160    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -4.7345    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -6.5187   -3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -7.0318   -4.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -9.9650   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -9.4546   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -9.4021    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -4.1572   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -2.0857   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1152👍, 0💬