Molecule FYI-1003267

A

Molecule Summary:

ID: FYI-1003267
Names:
InChIKey: CBFMQXOVLCMHCC-UHFFFAOYSA-N
SMILES: CC(=O)Oc1ccccc1c3cnc(c2cccc(OC(C)=O)c2OC(C)=O)o3

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003267 Edit

Molecule Structure InChIKey: CBFMQXOVLCMHCC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Oc1ccccc1c3cnc(c2cccc(OC(C)=O)c2OC(C)=O)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003267
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.8271    4.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    5.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    4.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    6.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    3.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    7.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    5.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    5.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    1.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    4.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    2.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5734    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4726    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    8.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    9.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   10.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    3.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   10.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108    0.0000    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003267-3D
FYIcenter.com

 46 48  0     0  0  0  0  0  0999 V2000
    1.1933   -0.2259    0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    1.2749   -0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -0.4471   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -1.3616   -0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.6524   -2.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926    0.1186    1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    0.1121   -2.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    1.6762    1.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -0.4929    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.3801    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.7985    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.4558    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -0.0254    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -1.8244    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -0.8894    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -0.6104   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    1.9507    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    1.2067    1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -2.6884    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -2.2209    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -0.9258   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627    0.8914    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936   -0.1748    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    1.4998   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192    0.0573    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -0.8827   -2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    2.9517   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    0.5165   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -1.7730   -2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -2.2166    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267    2.9545    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    2.0398    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -3.7248    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -2.9000    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107   -1.7554   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    1.4753    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503   -0.4205    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    3.2429   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    3.1159   -2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    3.5552   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5793    1.3083   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4642    0.9155    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2862   -0.3280   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -2.7878   -2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -1.7660   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -1.4001   -3.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  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 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 2049👍, 0💬