Molecule FYI-1002474

A

Molecule Summary:

ID: FYI-1002474
Names:
InChIKey: BRXSUDPDZCGKBW-UHFFFAOYSA-N
SMILES: O=C(c1ccccc1)C8C3OC(c2cc4c(cc23)C6OC4C(C(=O)c5ccccc5)C6C(=O)c7ccccc7)C8C(=O)c9ccccc9

Received at FYIcenter.com on: 2023-04-03

Molecule ID: FYI-1002474 Edit

Molecule Structure InChIKey: BRXSUDPDZCGKBW-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(c1ccccc1)C8C3OC(c2cc4c(cc23)C6OC4C(C(=O)c5ccccc5)C6C(=O)c7ccccc7)C8C(=O)c9ccccc9

Download SDF Download SVG Structure in 2D SDF:

FYI-1002474
FYIcenter.com

 48 56  0  0  0  0  0  0  0  0999 V2000
   14.1896    9.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1896   11.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090   11.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8285   11.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8285    9.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    9.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6478   11.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6478   13.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673   11.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220   11.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098   10.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500    8.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    8.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9896    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    7.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1954    8.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248    9.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914    9.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925    4.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    5.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591    4.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    1.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    4.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    5.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187    1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2461    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043    2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385   13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9516   14.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421   13.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3587   14.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   15.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   14.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   13.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6289   12.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 14  1  0  0  0  0
 24 23  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
 33 21  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 40 35  1  0  0  0  0
 41 10  1  0  0  0  0
 42 41  2  0  0  0  0
 43 41  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 48 43  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002474-3D
FYIcenter.com

 78 86  0  0  1  0  0  0  0  0999 V2000
    1.7472   -1.0274   -0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.9977   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.6520   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    0.0995   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    0.3698   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167   -0.0824   -3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -0.7805   -3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -1.0576   -2.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -1.1649    1.1746 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6388   -2.5324    1.9345 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9905   -2.3195    3.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -0.9116    3.4353 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9874   -1.1920    3.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355   -0.6084    3.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -1.5022    3.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531   -2.8539    3.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722   -3.3672    3.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -2.4493    2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600   -3.5198    4.4034 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4488   -2.3565    5.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -1.4356    4.1625 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9273   -2.3226    3.6172 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1106   -2.7252    4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8296   -3.6918    4.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253   -2.0533    5.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2899   -0.6785    6.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6147   -0.0860    7.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1099   -0.8573    8.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2823   -2.2128    8.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525   -2.8212    6.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2057   -3.6935    3.4004 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9092   -3.8584    1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4428   -3.1228    1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -4.8951    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3440   -5.8441    2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620   -6.5852    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -6.4397    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -5.5747   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793   -4.8007    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -0.3340    2.2559 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1797   -0.7094    2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -1.6155    1.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.0613    3.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    1.1487    4.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    1.6952    5.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    1.0301    5.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -0.1487    4.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -0.7029    3.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366    0.5205   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969    0.9413   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101    0.1296   -4.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -1.1058   -4.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -1.5840   -2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -0.7025    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -3.4663    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -0.6572    4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    0.4552    3.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -4.3960    3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -4.3377    5.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186   -0.4253    4.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3885   -1.8932    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643   -0.0492    5.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4877    0.9849    7.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3721   -0.3789    9.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6857   -2.8267    8.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0988   -3.8942    6.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7925   -4.5717    3.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -5.9587    3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083   -7.2436    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -6.9928    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323   -5.4737   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0730   -4.0917   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    0.7360    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    1.6909    3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    2.6289    5.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    1.4453    6.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.6748    5.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -1.6363    3.3837 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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  2  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 57  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 59  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 22 61  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 28 29  2  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  1  0  0  0  0
 31 67  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 35 68  1  0  0  0  0
 36 37  1  0  0  0  0
 36 69  1  0  0  0  0
 37 38  2  0  0  0  0
 37 70  1  0  0  0  0
 38 39  1  0  0  0  0
 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 41  1  0  0  0  0
 40 73  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  2  0  0  0  0
 44 45  2  0  0  0  0
 44 74  1  0  0  0  0
 45 46  1  0  0  0  0
 45 75  1  0  0  0  0
 46 47  2  0  0  0  0
 46 76  1  0  0  0  0
 47 48  1  0  0  0  0
 47 77  1  0  0  0  0
 48 78  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2507👍, 0💬