Molecule FYI-1004601

A

Molecule Summary:

ID: FYI-1004601
Names:
InChIKey: ZLKQPKFRUMDQRU-UHFFFAOYSA-N
SMILES: CCN5CCN(Cc4ccc(Nc3ncc(F)c(c2cc(F)c1nc(C)n(C(C)C)c1c2)n3)s4)CC5

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004601 Edit

Molecule Structure InChIKey: ZLKQPKFRUMDQRU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN5CCN(Cc4ccc(Nc3ncc(F)c(c2cc(F)c1nc(C)n(C(C)C)c1c2)n3)s4)CC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1004601
FYIcenter.com

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.5853    1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9851    1.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6638    3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0636    3.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7423    4.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0213    5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6215    5.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9427    4.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9004    6.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    6.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796    7.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583    9.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8581    9.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5792    7.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368   10.3978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036   10.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    9.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    8.1916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    7.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    5.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   10.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7000    6.7977    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428    2.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    0.7286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.8425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    2.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    1.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23  6  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
  1 27  1  0  0  0  0
  1 24  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004601-3D
FYIcenter.com

 67 71  0  0  0  0  0  0  0  0999 V2000
   -0.3154   -7.2568    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -7.4924    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -6.3459    0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -6.7592   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -6.8650   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -5.5874    0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -4.5622   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -4.9575   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623   -4.7631   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -5.2566   -2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967   -5.8029   -3.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215   -6.3405   -5.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359   -5.9177   -5.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513   -5.3532   -5.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281   -4.8432   -6.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -4.8982   -7.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300   -4.3216   -8.4887 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998   -5.5505   -8.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8654   -5.7026   -9.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216   -5.7299   -9.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -5.8809  -11.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -5.8990  -11.6221 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -6.0171  -12.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739   -6.1854  -13.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -6.2861  -14.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6142   -6.4982  -15.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256   -6.1750  -13.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6845   -6.2904  -13.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1338   -7.7374  -12.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3792   -5.6858  -14.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031   -5.9964  -11.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752   -5.8405  -10.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -6.0644   -7.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961   -5.6986   -3.2234 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -5.1204    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -5.1351    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -8.2039    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -6.8975    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -6.5479    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -8.3013    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -7.8764    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -6.0373   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -7.7148   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -7.2916   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -7.6027    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -3.6565   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -4.2564   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -4.2863   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -5.1947   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309   -6.6446   -5.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3966   -4.3603   -5.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -5.6313   -9.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824   -6.5958  -16.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903   -7.4147  -15.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1508   -5.6427  -15.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0479   -5.7034  -12.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7461   -8.3966  -13.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7842   -8.1221  -11.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2272   -7.8088  -12.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2125   -6.2752  -15.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4643   -5.6641  -14.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0472   -4.6588  -14.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249   -5.8418  -10.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -4.1107    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -5.7607    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -4.2902    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -4.8986    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  2  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  2  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 51  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 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  2  0  0  0  0
 20 21  2  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 32 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 905👍, 0💬