Molecule FYI-1007117

A

Molecule Summary:

ID: FYI-1007117
Names:
InChIKey: LWZCPRSPFDNFAT-SQQOACJHSA-O
SMILES: CO/C=[O+]/[C@@]5(C)CC3=[C+](C)(CC[C@]4(C)C2=CC=c1c(C)c(O)c(=O)cc1[C@]2(C)CC[C@@]34C)[C@](C)(O)C5

Received at FYIcenter.com on: 2024-01-31

Molecule ID: FYI-1007117 Edit

Molecule Structure InChIKey: LWZCPRSPFDNFAT-SQQOACJHSA-O

Molecule Structure SMILES String: CO/C=[O+]/[C@@]5(C)CC3=[C+](C)(CC[C@]4(C)C2=CC=c1c(C)c(O)c(=O)cc1[C@]2(C)CC[C@@]34C)[C@](C)(O)C5

Download SDF Download SVG Structure in 2D SDF:

FYI-1007117
FYIcenter.com

 36 40  0  0  1  0  0  0  0  0999 V2000
   15.7617    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.0124    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   10.9120    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.9124    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.9124    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  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  8  7  1  6  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 23 15  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 13  1  0  0  0  0
 27 26  1  0  0  0  0
 27  9  1  0  0  0  0
 27 28  1  1  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31  8  2  0  0  0  0
 31 32  1  1  0  0  0
 33 31  1  0  0  0  0
 34 33  1  0  0  0  0
 33 35  1  1  0  0  0
 36 33  1  0  0  0  0
 36  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007117-3D
FYIcenter.com

 78 82  0  0  1  0  0  0  0  0999 V2000
    2.8284    6.3347    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    5.5320    1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    4.2012    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    3.7026    0.4873 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.4612    2.4296    0.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1489    2.5570    2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    1.3193    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    0.7707   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    0.3899   -1.5188 C   0  3  0  0  0  0  0  0  0  0  0  0
    3.4921   -0.8894   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    0.0276   -2.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.2314   -2.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -0.2756   -1.5739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1247   -1.8239   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -0.0700   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    0.7694   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    0.8764   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862    0.3723    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147    0.3222    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1527    0.0433    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790    0.1886    2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489   -0.0195    3.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    0.0241    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    0.1518    4.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952   -0.4956    2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -0.3284    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.8851    0.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9275   -2.2395   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.8872    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.4108    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    0.4982   -0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1390    1.9933   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    1.5749   -1.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2621    2.7902   -2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    1.0759   -2.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    2.0774   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    6.9361   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    5.7543    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.0013    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    3.7263    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    3.4275    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    1.6619    2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    2.7030    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    1.6854    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.4672    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -1.5897   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -1.4331   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -0.6557   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026   -1.0282   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    0.5331   -3.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    1.2749   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.3437   -3.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -2.2555   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -2.0734   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -2.3986   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    1.4565   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    1.4323   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8322   -0.6246    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6911    0.9629   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9148   -0.4950   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648   -0.2850    3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -1.0271    2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -3.0536    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.5456   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.1740   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.1398    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -1.8550    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    0.0341    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -1.3059    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    2.1820   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    2.5831   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    2.4792    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    3.3738   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    3.4499   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    2.5108   -3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    0.8684   -3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620    2.9601   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428    1.3242    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 40  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 36  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  2  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  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  2  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 31  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 32  1  1  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 33 36  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 736👍, 0💬