Molecule FYI-1004783

A

Molecule Summary:

ID: FYI-1004783
Names:
InChIKey: JPYSCTNQOYSJRQ-YHYVQYDKSA-N
SMILES: CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N2CC[C@@H](CC(=O)O)C[C@H]2c3ccc(C(F)(F)F)cc3

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

Molecule ID: FYI-1004783 Edit

Molecule Structure InChIKey: JPYSCTNQOYSJRQ-YHYVQYDKSA-N

Molecule Structure SMILES String: CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N2CC[C@@H](CC(=O)O)C[C@H]2c3ccc(C(F)(F)F)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004783
FYIcenter.com

 36 38  0  0  1  0  0  0  0  0999 V2000
   12.1243    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.5124    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
    8.4871    9.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   11.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   13.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745   11.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3124    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    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 O   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  2  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  2  0  0  0  0
  9  8  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
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
  6 17  1  1  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
 20 33  1  6  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004783-3D
FYIcenter.com

 66 68  0     1  0  0  0  0  0999 V2000
   -4.3496   -4.8434   -1.1294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -5.1303    0.9549 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -5.5063   -0.6191 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -1.6684   -2.5521 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    0.4826   -2.6287 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349   -0.6417   -0.8918 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    5.0350   -1.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    3.9770   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    1.0823   -0.2170 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.3292    0.7650   -0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    0.8852    0.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1471    3.2201   -0.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5291    1.7380   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    3.3646   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    2.5073   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.3333    0.6799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8388    1.1011    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    4.0316   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.5687    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    0.0703    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    0.1907    3.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    0.9516    4.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -1.2189    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -1.2474   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    4.3199   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -1.0515   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    0.9401    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -2.5476    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -2.5762   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.9958    4.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.0184    5.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -3.2263   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -1.2660   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.3364   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -4.6461   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169   -0.5347   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    1.2298    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    3.5924    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    1.6117   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852    1.3838   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    3.0697   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    4.4141   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.9706    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    2.6581   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.6587    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    1.9512    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    1.5118    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    5.0025   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    3.5099   -2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -0.5717    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.3469    2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    1.4733    4.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -0.7037    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -0.7629   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.7637   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    1.8492    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -3.0358    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -3.0974   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    2.8335    3.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    2.4266    5.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    1.5578    3.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    0.5784    6.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -0.7263    5.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -0.5151    5.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -2.1404   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069    5.2406   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 36  1  0  0  0  0
  6 36  1  0  0  0  0
  7 25  1  0  0  0  0
  7 66  1  0  0  0  0
  8 25  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 34  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 25  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 52  1  0  0  0  0
 23 28  1  0  0  0  0
 23 53  1  0  0  0  0
 24 29  2  0  0  0  0
 24 54  1  0  0  0  0
 26 33  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 32  2  0  0  0  0
 28 57  1  0  0  0  0
 29 32  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 65  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 1549👍, 0💬