Molecule FYI-1003293

A

Molecule Summary:

ID: FYI-1003293
Names:
InChIKey: RXVJLDSWGFBMSJ-UHFFFAOYSA-N
SMILES: COc3ccc(c2cnc(c1cccc(OC)c1OC)o2)c(OC)c3

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

Molecule ID: FYI-1003293 Edit

Molecule Structure InChIKey: RXVJLDSWGFBMSJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(c2cnc(c1cccc(OC)c1OC)o2)c(OC)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003293
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.4497    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2726    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4876    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2342    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6266    3.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8799    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7030    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9758    0.0000 C   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
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003293-3D
FYIcenter.com

 44 46  0     0  0  0  0  0  0999 V2000
    0.1216   -0.0675    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052    1.8184    0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -1.9116    0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830    0.4012   -0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -0.4881   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    1.6076    1.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    0.4373    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -0.2138    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.7810    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    0.4957    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    0.4626    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -0.8941    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    1.4577    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.7957    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -1.5995    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969   -0.2467   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -1.2051   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.1848   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067    1.1466   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -2.3086   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459   -1.6322   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    2.6032   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -2.4599    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164   -0.3994   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    0.6042   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    2.5030    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    2.6436    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -2.1567    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -2.2423   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.9876   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -3.3878   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -2.2484   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    3.6580   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    2.3833   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    2.4261   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -3.2199    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -2.9355    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -1.6888    2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1610   -1.1033    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   -0.8967   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7710    0.2780   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580    0.1806   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    1.2535   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    1.1594   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 2609👍, 0💬