Molecule FYI-1003687

A

Molecule Summary:

ID: FYI-1003687
Names:
InChIKey: QNYRAEKLMNDRFY-UHFFFAOYSA-N
SMILES: O=C(Oc1ccc(N(=O)=O)cc1)N4CCN(Cc3cccc(Oc2ccccc2)c3)CC4

Received at FYIcenter.com on: 2023-07-18

Molecule ID: FYI-1003687 Edit

Molecule Structure InChIKey: QNYRAEKLMNDRFY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Oc1ccc(N(=O)=O)cc1)N4CCN(Cc3cccc(Oc2ccccc2)c3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003687
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4871    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 C   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  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 25  1  0  0  0  0
 27 26  2  0  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
 31 26  1  0  0  0  0
 32 24  2  0  0  0  0
 32 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003687-3D
FYIcenter.com

 55 58  0     0  0  0  0  0  0999 V2000
   -2.9690   -0.1874   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    0.1061    1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    0.3613   -0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0106    1.6224   -0.6380 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.2718   -0.5413   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -1.3493    1.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240   -0.2679    0.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5375    0.4694   -0.4925 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7656   -1.3402    2.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -1.5094   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -0.2073    2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.3828   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -2.4130    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -2.1694    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -0.0992    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -1.0034    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -3.1093   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169   -0.7771   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834   -2.8829   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393   -1.7170   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -0.0236   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    1.2489   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   -1.1327   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    1.5560   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916    1.4120   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -0.9694   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1276    0.3030   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    1.8384   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    2.4775    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    3.0424   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    3.6814    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    3.9638    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -2.3009    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.1923    3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.4753   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -1.4863   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -0.2524    3.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    0.7676    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.5809   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -0.5548   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.4522    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -3.4008    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948   -0.2929    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -4.0214   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   -3.6142   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774   -1.5459   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599    2.1161   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -2.1260   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6837    2.4180   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989   -1.8561   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    1.1484   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485    2.2625    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    3.2644   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    4.3989    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    4.9015    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1495👍, 0💬