Molecule FYI-1003346

A

Molecule Summary:

ID: FYI-1003346
Names:
InChIKey: HRDCUBPVTNWLNL-UHFFFAOYSA-N
SMILES: O=C4Cc3cc(Nc2ncc(C(F)(F)F)c(Cc1ccccc1)n2)ccc3N4

Received at FYIcenter.com on: 2023-06-02

Molecule ID: FYI-1003346 Edit

Molecule Structure InChIKey: HRDCUBPVTNWLNL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4Cc3cc(Nc2ncc(C(F)(F)F)c(Cc1ccccc1)n2)ccc3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003346
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   13.2539    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    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
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.4674    0.0000 N   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  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  2  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  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 16  2  0  0  0  0
 24  8  1  0  0  0  0
 25  6  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27  4  1  0  0  0  0
 28 27  1  0  0  0  0
 28  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003346-3D
FYIcenter.com

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.0124    0.0362   -1.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -0.0731   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -0.8861   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.6414   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -1.1021   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -0.6985   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.1258   -0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -0.5308   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142   -0.7953    0.9856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820   -0.1266    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5363    0.7962    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8364    1.4871    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4436    1.1509    1.5387 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7335    2.8414    0.3840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7412    1.1921   -0.6089 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7144    0.9839   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9877    1.9470   -2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4347    3.3408   -1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660    3.5566   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    4.8417   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438    5.9300   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7945    5.7371   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2860    4.4522   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    0.3129   -1.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    0.1061   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    0.5800   -2.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317    0.1909   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.5228   -2.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -0.4876    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -1.9425   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -1.7433    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -1.5969    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6576   -0.3674    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623    1.9786   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306    1.5457   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673    2.7227   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    4.9907   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    6.9277   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4698    6.5883   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3440    4.3270   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    0.3854   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    1.2208   -3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    1.1147   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  2  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2305👍, 0💬