Molecule FYI-1004752

A

Molecule Summary:

ID: FYI-1004752
Names:
InChIKey: AUYYCJSJGJYCDS-UHFFFAOYSA-N
SMILES: NC(Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2)C(=O)O

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004752 Edit

Molecule Structure InChIKey: AUYYCJSJGJYCDS-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004752
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   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
    3.6372    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 I   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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004752-3D
FYIcenter.com

 35 36  0     1  0  0  0  0  0999 V2000
    0.3799   -0.6939   -3.2649 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -2.5731    2.5158 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    3.2968    1.0794 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -1.8224   -0.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    2.1889   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061    1.8834   -0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    2.2738    0.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828    0.6546    1.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -0.8287    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.6003    0.8023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3234   -1.0955    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -1.5862    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.8430   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -1.5820   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.0879   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -1.8311    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084    1.6006   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -0.7885   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.4278    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -0.9941   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    1.4705    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.0486   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    1.2809    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -1.0384   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -1.5628    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    0.9312    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -1.7728    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -0.4601   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927    0.0305    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    0.2978    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    0.6252    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -1.9529   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921   -0.1153   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    2.8425   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508    1.9460    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-05, 1505👍, 0💬