Molecule FYI-1004795

A

Molecule Summary:

ID: FYI-1004795
Names:
InChIKey: BQFHTVUWPJXLOW-VQTJNVASSA-N
SMILES: Cc1cc(C#N)cnc1C(=O)Nc3ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c3

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004795 Edit

Molecule Structure InChIKey: BQFHTVUWPJXLOW-VQTJNVASSA-N

Molecule Structure SMILES String: Cc1cc(C#N)cnc1C(=O)Nc3ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004795
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
   12.1244   11.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  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
 19 20  1  6  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 23 28  1  6  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
 32 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004795-3D
FYIcenter.com

 51 53  0     1  0  0  0  0  0999 V2000
   -4.4614   -3.5856    0.3757 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029   -2.2913    2.0127 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187   -1.8488   -0.0345 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    3.5097    0.0970 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -0.1549    1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    2.4975    0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -0.4091   -1.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -2.7168   -1.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    0.9396   -0.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    0.1017   -1.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -2.8984   -0.8693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.9016   -1.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4703   -1.4577    0.5376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2879    0.7079    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    1.6014   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -1.4857   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    1.7614   -2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247   -2.3209    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -1.9887    1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.9547   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    2.8803    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    1.5867   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    3.5124    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    2.8656    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    1.4126    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    0.4716    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    0.0262    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243   -0.8555    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.4609    2.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0970   -1.2591   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992   -0.7563   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640   -2.1630   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591    1.6474    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159    0.2991   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785    2.7296   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    1.9511   -2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    1.2457   -2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -1.9216    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.3884    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -3.0292    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.0380   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -3.5750   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -2.8018   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    4.5082    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.4204    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    0.0078   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -1.2277    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    1.5016    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    0.3580    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -0.1503    3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -1.0325   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 25  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
  9 46  1  0  0  0  0
 10 26  2  0  0  0  0
 10 31  1  0  0  0  0
 11 32  3  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-12, 2155👍, 0💬