Molecule FYI-1007852

A

Molecule Summary:

ID: FYI-1007852
Names:
InChIKey: AKSVALRPYDVQBS-CABCVRRESA-N
SMILES: C[C@H](c1ccc(Cl)cc1Cl)n5nc(C(F)(F)F)c4ncc(N3CC([C@H]2CCCN(CCO)C2)C3)nc45

Received at FYIcenter.com on: 2024-03-19

Molecule ID: FYI-1007852 Edit

Molecule Structure InChIKey: AKSVALRPYDVQBS-CABCVRRESA-N

Molecule Structure SMILES String: C[C@H](c1ccc(Cl)cc1Cl)n5nc(C(F)(F)F)c4ncc(N3CC([C@H]2CCCN(CCO)C2)C3)nc45

Download SDF Download SVG Structure in 2D SDF:

FYI-1007852
FYIcenter.com

 36 40  0  0  1  0  0  0  0  0999 V2000
   11.2107   13.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983   13.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   13.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   13.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610   13.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   13.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   11.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610   11.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   11.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    9.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    8.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    7.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3509    8.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    6.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734    5.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734    4.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485    4.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485    5.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    3.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    1.9772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9434    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    0.1037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    5.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    7.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    6.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    8.8305    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    2.4641    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  1  0  0  0  0
  5  4  1  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  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  6  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
 34 33  1  0  0  0  0
 35 31  1  0  0  0  0
 36 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007852-3D
FYIcenter.com

 63 67  0     1  0  0  0  0  0999 V2000
   -1.3895   -2.4590    1.2314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2228   -4.7209    1.9302 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    4.3290    0.2532 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262    3.5199   -1.4570 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057    2.8331    0.5436 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419   -4.1541   -1.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.2531    0.5848 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338   -0.6364   -0.3301 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2919    0.5185   -0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    3.1476    0.4876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    0.2066   -0.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.9031   -0.8787 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.8726    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299    0.8350    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9283    2.1294    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    0.0932    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    1.8517    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206   -0.5822    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.7265    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849    0.2856    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    1.5042    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5578   -2.0020   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919   -2.8439   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    2.7652    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.9197   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    2.1694   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -1.1591   -1.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4268    2.1003   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -2.0639   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -1.2512   -2.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    3.1575   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120   -2.6844    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -2.2647   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -3.5060    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450   -3.0865   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -3.7071    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    0.6250    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700    1.1015   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    2.7574    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    2.7397   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   -0.1496   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -0.7783    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    1.6891    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    2.8719    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -0.9127    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -1.2605   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    2.0616   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1811    2.3874    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481    0.2491   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1688   -0.0025    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608   -2.4760    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349   -2.0028   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726   -2.4233   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -2.9387   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    3.5396    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -1.5122   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085   -4.6670   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -0.7951   -3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -2.2921   -3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.7162   -3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060   -1.7862   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -3.9908    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -3.2310   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 36  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  1  0  0  0  0
  6 23  1  0  0  0  0
  6 57  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  2  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 61  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 478👍, 0💬