Molecule FYI-1003347

A

Molecule Summary:

ID: FYI-1003347
Names:
InChIKey: BGSIFDQKHZHFOI-UHFFFAOYSA-N
SMILES: O=C5Cc4cc(Nc3ncc(C(F)(F)F)c(Nc2ccc1NC(=O)Cc1c2)n3)ccc4N5

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

Molecule ID: FYI-1003347 Edit

Molecule Structure InChIKey: BGSIFDQKHZHFOI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C5Cc4cc(Nc3ncc(C(F)(F)F)c(Nc2ccc1NC(=O)Cc1c2)n3)ccc4N5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003347
FYIcenter.com

 32 36  0  0  0  0  0  0  0  0999 V2000
   13.2539    6.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    6.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    7.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.0841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    6.5089    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.5639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524    3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6275    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867    0.4198    0.0000 O   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 16  2  0  0  0  0
 18  8  1  0  0  0  0
 19  6  2  0  0  0  0
 20 19  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
 22  2  1  0  0  0  0
 17 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 23 24  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 26 29  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003347-3D
FYIcenter.com

 47 51  0  0  0  0  0  0  0  0999 V2000
    2.2426   -0.7278   -3.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -0.6317   -3.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.7855   -2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -1.0567   -2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -1.5510   -1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -0.6374   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -1.1304   -0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -0.4708   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071   -0.7139    0.9558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0688   -0.0407    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5267    0.8663    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8141    1.5711    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4132    1.2610    1.5054 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6669    2.9258    0.3315 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7415    1.2993   -0.6374 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256    1.0393   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0875    1.9130   -2.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    1.8574   -3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118    0.6052   -3.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656    0.4912   -5.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    1.6537   -5.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    1.7854   -6.9836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    3.1159   -7.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    3.5297   -8.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574    3.9571   -6.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505    2.9077   -5.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0953    3.0298   -4.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646    0.3693   -1.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    0.7513   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    1.2422   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.3150   -2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    0.5562   -2.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -2.3985   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -2.3648   -3.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -2.6203   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -1.5853    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390   -0.2682    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983    2.8664   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6500   -0.3040   -3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003   -0.4799   -5.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083    1.0259   -7.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    4.6065   -6.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731    4.5230   -5.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369    4.0093   -3.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    1.4677   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    2.3074   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    1.4636   -3.1041 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 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  2  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 37  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 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 27 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 32  1  0  0  0  0
 32 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1039👍, 0💬