Molecule FYI-1003006

A

Molecule Summary:

ID: FYI-1003006
Names:
InChIKey: NWQXBEWHTDRJIP-UHFFFAOYSA-N
SMILES: Cc1ccccc1CC(C)(C)NCC(O)c2ccc(O)c3NC(=O)COc23

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003006 Edit

Molecule Structure InChIKey: NWQXBEWHTDRJIP-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1ccccc1CC(C)(C)NCC(O)c2ccc(O)c3NC(=O)COc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1003006
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  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
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22  6  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 26  5  1  0  0  0  0
 27 26  1  0  0  0  0
 27  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003006-3D
FYIcenter.com

 53 55  0     1  0  0  0  0  0999 V2000
    1.4955    2.5754   -2.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    1.3890    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -3.1226   -1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171   -0.3822    2.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    1.3388    0.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -1.1518    0.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    1.2657    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    0.3460   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.9096   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    2.6987    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    0.7058    2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.9845   -1.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9695   -0.2030   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.6382   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451   -1.5121    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.3641   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777    0.6205   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.3560   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -0.8955   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287   -1.9979    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -2.4123    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614    0.1347   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -1.8886   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467   -1.6177   -1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369   -1.1745    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    0.9727    1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353   -0.2295    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.8830   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -0.4807   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    1.9002    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    1.3600   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    2.9402   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    3.0688   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    2.7499    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    3.4086    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -0.2504    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769    1.3911    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    0.5799    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    2.6703   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    1.6393   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.1671   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    3.4522   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839   -3.0154    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -2.6574   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -1.9826    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -3.3626    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244    0.7750   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -2.3782   -2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366   -1.5528    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -2.0354    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.7658    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    1.8234    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -3.6714   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 42  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 53  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 18 24  2  0  0  0  0
 18 41  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2944👍, 0💬