Molecule FYI-1003490

A

Molecule Summary:

ID: FYI-1003490
Names:
InChIKey: WPWHLVPDYMNCLK-UHFFFAOYSA-N
SMILES: CCCCCCCCOc2ccc(C(=O)c1ccccc1)c(O)c2.CCCCCCCCOc2ccc(C(=O)c1ccccc1)c(O)c2

Received at FYIcenter.com on: 2023-06-22

Molecule ID: FYI-1003490 Edit

Molecule Structure InChIKey: WPWHLVPDYMNCLK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCOc2ccc(C(=O)c1ccccc1)c(O)c2.CCCCCCCCOc2ccc(C(=O)c1ccccc1)c(O)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003490
FYIcenter.com

 48 50  0  0  0  0  0  0  0  0999 V2000
    8.4871   20.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   18.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   17.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   16.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   15.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   14.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4320   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4320   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6444   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6444   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4320   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 15  2  0  0  0  0
 23 14  1  0  0  0  0
 24 23  2  0  0  0  0
 24 10  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 45 40  1  0  0  0  0
 46 39  2  0  0  0  0
 47 38  1  0  0  0  0
 48 47  2  0  0  0  0
 48 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003490-3D
FYIcenter.com

100102  0  0  0  0  0  0  0  0999 V2000
   31.4927   12.5454  -11.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4855   12.6652   -9.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8138   14.0336   -9.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9478   14.4426  -11.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2417   15.7663  -10.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3496   16.2982  -11.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7179   17.6198  -11.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7663   18.2489  -12.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3349   19.4840  -11.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4940   20.2516  -12.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6075   19.7533  -13.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7613   20.6297  -14.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8099   22.0171  -14.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8999   22.9433  -14.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4944   23.9581  -14.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4515   22.6894  -16.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2608   22.0287  -17.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7931   21.8073  -18.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5315   22.2671  -18.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7383   22.9599  -17.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1965   23.1757  -16.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6863   22.5018  -13.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8119   23.8279  -12.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5152   21.6242  -12.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0434    5.0824   15.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4245    6.5478   15.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5393    7.2727   16.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9277    8.7376   16.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0038    9.4588   17.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3958   10.9200   17.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4945   11.6772   18.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9361   13.1304   18.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3058   13.1066   18.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8618   14.3285   19.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5783   15.4656   18.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1864   16.6757   18.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0578   16.7522   19.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6501   18.0494   20.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8063   18.0684   20.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8850   19.3199   20.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4852   19.3545   20.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8107   20.5739   20.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5271   21.7585   20.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9182   21.7303   20.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6010   20.5175   20.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3886   15.5885   20.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2509   15.5131   21.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7978   14.3793   20.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1231   11.6632  -10.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.1481   13.4200  -11.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.9902   12.4228  -12.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0080   12.4707   -9.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.7258   11.8827  -10.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.5794   14.8000   -9.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1835   14.0160   -8.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2043   13.6642  -11.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.5693   14.5546  -11.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9977   16.5242  -10.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6280   15.6343   -9.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5677   15.5678  -12.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.9431   16.4558  -12.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5077   18.3425  -11.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1664   17.4633  -10.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9221   17.5706  -12.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2879   18.4386  -13.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5287   18.6908  -13.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0598   20.2039  -15.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2587   21.6796  -16.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4171   21.2768  -19.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1679   22.0949  -19.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7623   23.3307  -18.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5623   23.7177  -15.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2323   24.3625  -13.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1857   22.0300  -11.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5222    4.6128   14.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3651    4.5551   16.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9598    4.9619   15.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4786    6.6408   15.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3147    7.0112   14.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4893    7.1941   16.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6232    6.8035   17.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9686    8.8281   16.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8663    9.2073   15.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9626    9.3693   17.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0748    9.0003   18.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4439   10.9821   17.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3388   11.3811   16.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484   11.6182   18.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5715   11.2132   19.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8088   13.5937   17.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3296   13.6591   19.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9042   15.4333   17.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9596   17.5453   18.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8862   18.4578   20.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7245   20.6074   20.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0008   22.7074   20.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4714   22.6599   19.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6872   20.5352   20.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5834   16.3820   21.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0464   13.4748   20.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3  4  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4  5  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5  6  1  0  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6  7  1  0  0  0  0
  6 60  1  0  0  0  0
  6 61  1  0  0  0  0
  7  8  1  0  0  0  0
  7 62  1  0  0  0  0
  7 63  1  0  0  0  0
  8  9  1  0  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  2  0  0  0  0
 11 66  1  0  0  0  0
 12 13  1  0  0  0  0
 12 67  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 68  1  0  0  0  0
 18 19  1  0  0  0  0
 18 69  1  0  0  0  0
 19 20  2  0  0  0  0
 19 70  1  0  0  0  0
 20 21  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 26  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 27  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 28  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 29  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 30  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 31  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 31 32  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 33  1  0  0  0  0
 32 90  1  0  0  0  0
 32 91  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 48  2  0  0  0  0
 35 36  2  0  0  0  0
 35 92  1  0  0  0  0
 36 37  1  0  0  0  0
 36 93  1  0  0  0  0
 37 38  1  0  0  0  0
 37 46  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  2  0  0  0  0
 41 42  2  0  0  0  0
 41 94  1  0  0  0  0
 42 43  1  0  0  0  0
 42 95  1  0  0  0  0
 43 44  2  0  0  0  0
 43 96  1  0  0  0  0
 44 45  1  0  0  0  0
 44 97  1  0  0  0  0
 45 98  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 99  1  0  0  0  0
 48100  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-05, 1193👍, 0💬