Molecule FYI-1002607

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A

Molecule Summary:

ID: FYI-1002607
Names:
InChIKey: VSWSDTLXDWESGZ-UHFFFAOYSA-N
SMILES: O=C(O)C(Cc2ccc(Oc1ccc(O)cc1)cc2)NI

Received at FYIcenter.com on: 2023-04-12

Molecule ID: FYI-1002607 Edit

Molecule Structure InChIKey: VSWSDTLXDWESGZ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C(Cc2ccc(Oc1ccc(O)cc1)cc2)NI

Download SDF Download SVG Structure in 2D SDF:

FYI-1002607
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    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
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.8000    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  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  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  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 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002607-3D
FYIcenter.com

 35 36  0     1  0  0  0  0  0999 V2000
   -6.2688    1.4129    1.2400 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018   -1.8690    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    1.7702    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377    2.1260   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012    2.5677    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240    0.2726   -0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -1.0826   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    0.1360    0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8607   -1.2926   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -0.6877   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.0913    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -1.6805    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -0.8816   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -2.2853    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    1.4322   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -0.7591    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    0.4262    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -0.8264   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.5441    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    0.2915   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.4767    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -1.9919   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -0.9761   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -0.0057    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.0697   -2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -2.5656    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -0.4172   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -2.9077    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -0.6495   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    0.5000    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -1.7471   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    2.4633    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    0.2262   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    2.6137    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886    2.3430   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 21  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
$$$$

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2023-04-17, 406👍, 0💬