Molecule FYI-1003090

A

Molecule Summary:

ID: FYI-1003090
Names:
InChIKey: OVFBENYJIBDLLW-UHFFFAOYSA-N
SMILES: O=c4cc(COc2cc1OCOc1cc2Br)c3ccc(O)cc3o4

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003090 Edit

Molecule Structure InChIKey: OVFBENYJIBDLLW-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c4cc(COc2cc1OCOc1cc2Br)c3ccc(O)cc3o4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003090
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.9524    1.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    5.7157    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151    7.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 20 11  1  0  0  0  0
 21  8  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 24  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003090-3D
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.6300    0.7503   -2.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.2882   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.1612   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -1.7367   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -3.2236   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -3.9108    0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -5.2849    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -5.9519    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -7.3278    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -8.1073    1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -9.4208    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -9.3953    0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -8.0563    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -7.4470   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -6.0425   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -5.1994   -1.3077 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.8614    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.3190    2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.4178    3.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    0.9492    3.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    1.8569    4.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.4315    1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    0.5209    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    1.0839   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.7465   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -3.4361    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -3.5762   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -5.4434    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -9.9566    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -9.9576    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -8.0408   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -2.3789    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -0.8037    4.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.3847    5.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    2.4984    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 2648👍, 0💬