Molecule FYI-1007279

A

Molecule Summary:

ID: FYI-1007279
Names:
InChIKey: NKOSKXJRVWVXRI-JTQLQIEISA-N
SMILES: N[C@H](CO)Cc2cc(I)c(Oc1ccc(O)cc1)c(I)c2

Received at FYIcenter.com on: 2024-02-15

Molecule ID: FYI-1007279 Edit

Molecule Structure InChIKey: NKOSKXJRVWVXRI-JTQLQIEISA-N

Molecule Structure SMILES String: N[C@H](CO)Cc2cc(I)c(Oc1ccc(O)cc1)c(I)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007279
FYIcenter.com

 21 22  0  0  1  0  0  0  0  0999 V2000
    9.6996    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 O   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
    0.0000    3.5000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   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
  3  4  1  1  0  0  0
  5  3  1  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  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007279-3D
FYIcenter.com

 36 37  0     1  0  0  0  0  0999 V2000
    0.4573    0.5673    3.2609 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    2.3067   -2.5807 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268   -3.1051   -0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    1.6096    0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -2.6101   -0.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279   -0.8105   -0.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -0.7411   -0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8969    0.6887   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.9340    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -1.8180    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    1.3908   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.7038    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    1.3872    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    0.9306    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    1.6173   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    0.5552    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -0.6784   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    0.7251    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -1.7422   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -0.3386    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -1.5722   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -0.9605   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    1.4158   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    0.9279    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.6500    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -1.8354    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    1.5647   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    0.3509    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -1.7370   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328   -0.1513   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -3.7487    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -0.8839   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    1.6840    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -2.6987   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -0.2002    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504   -3.3851   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
$$$$

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2024-04-14, 753👍, 0💬