Molecule FYI-1005301

A

Molecule Summary:

ID: FYI-1005301
Names:
InChIKey: XWGULNKQUIRYJV-UHFFFAOYSA-N
SMILES: COc5ccc(c4cc(=O)c3cc(C1CC2CCC1(C)C2(C)C)c(OC)cc3o4)cc5OC

Received at FYIcenter.com on: 2023-10-23

Molecule ID: FYI-1005301 Edit

Molecule Structure InChIKey: XWGULNKQUIRYJV-UHFFFAOYSA-N

Molecule Structure SMILES String: COc5ccc(c4cc(=O)c3cc(C1CC2CCC1(C)C2(C)C)c(OC)cc3o4)cc5OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1005301
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.8261    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1007    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1007    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3132    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    6.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    8.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 13 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 12 24  1  0  0  0  0
 12 20  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 14 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 16  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005301-3D
FYIcenter.com

 65 69  0  0  1  0  0  0  0  0999 V2000
    1.2794    1.3295    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    0.3827   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    0.3626   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    1.5078   -2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    1.4791   -3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    0.3074   -3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.2777   -5.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -0.8665   -5.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -0.8325   -7.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -1.8433   -7.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    0.4578   -7.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    0.5640   -8.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    1.7933   -9.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334    1.6809  -10.5044 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2416    2.6487  -10.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301    3.1867  -11.9640 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9987    4.1155  -12.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    3.1315  -12.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    1.7613  -11.9897 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6434    0.5881  -12.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    1.9555  -12.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6539    2.2842  -14.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8346    0.7837  -12.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    2.9502   -8.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409    4.1915   -8.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553    5.3036   -8.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    2.8116   -7.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    1.5689   -6.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    1.5151   -5.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -0.8057   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -0.8039   -1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952   -2.0015   -1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -2.3665   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    1.1475    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    1.2119   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    2.3539    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    2.4545   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    2.3887   -3.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482   -1.8254   -5.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -0.3422   -9.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    0.6816  -10.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    2.0975  -10.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2080    3.4470   -9.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689    3.6704  -12.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    4.7349  -12.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037    4.7986  -11.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329    3.2036  -13.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    3.3329  -11.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633    0.4755  -11.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002   -0.3549  -12.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820    0.7237  -13.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907    3.1253  -14.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535    1.4213  -14.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6214    2.5415  -14.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766    0.4223  -11.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7841    1.0770  -13.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4497   -0.0762  -13.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388    6.2162   -9.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336    5.4572   -7.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    5.1841   -8.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    3.6612   -6.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -1.7145   -3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -3.4404    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -2.1949   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -1.8584    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  2  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  2  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 934👍, 0💬