Molecule FYI-1007574

A

Molecule Summary:

ID: FYI-1007574
Names:
InChIKey: ZQWHNKZTMMWBHH-UHFFFAOYSA-N
SMILES: O=C(O)c3cc(N(Cc1cc(O)ccc1O)Cc2cc(O)ccc2O)ccc3O

Received at FYIcenter.com on: 2024-03-04

Molecule ID: FYI-1007574 Edit

Molecule Structure InChIKey: ZQWHNKZTMMWBHH-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c3cc(N(Cc1cc(O)ccc1O)Cc2cc(O)ccc2O)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007574
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   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
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   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  2  1  0  0  0  0
  5  4  2  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
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
 25 24  1  0  0  0  0
 26  6  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28  4  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007574-3D
FYIcenter.com

 48 50  0     0  0  0  0  0  0999 V2000
    1.9997   -1.4478    2.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -3.0301   -1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    4.1407   -1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -0.1002   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -0.3417    1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    2.9015    1.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    4.6713    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.1150    0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.9332   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -1.6827    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    0.2191   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -1.3341    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -1.6882    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    1.1689    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.5883   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -1.1189    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -2.3616   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -0.9916   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -1.0092    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    2.4879    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.9072   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    2.8571   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246   -0.4342   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -1.0039    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -0.5613    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -2.3562   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -0.2190    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -1.6773   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    3.4642    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -2.0880   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -2.9463    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -2.7225    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -1.1619    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0529   -0.1226   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -1.1614   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -0.4860    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    2.1796   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -0.3881    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -2.8765   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    0.2151    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380   -1.6765   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -1.2235    3.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -3.4307   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    4.2060   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -0.3157   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    0.0679    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    3.5658    2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 43  1  0  0  0  0
  2 17  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 45  1  0  0  0  0
  4 23  1  0  0  0  0
  4 46  1  0  0  0  0
  5 24  1  0  0  0  0
  5 47  1  0  0  0  0
  6 29  1  0  0  0  0
  6 48  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 24  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 28  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
$$$$

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2024-03-17, 215👍, 0💬