Molecule FYI-1001005

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A

Molecule Summary:

ID: FYI-1001005
SMILES: C12CCC(C)3C(C(C)CCC(=O)O)CCC3C1C(I)CC(C)1CCCCC12C

Received at FYIcenter.com on: 2021-09-27

Molecule ID: FYI-1001005 Edit

Molecule Structure SMILES String: C12CCC(C)3C(C(C)CCC(=O)O)CCC3C1C(I)CC(C)1CCCCC12C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001005
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.0737    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    5.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    4.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    3.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    5.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800    5.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3167    4.3656    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126    6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    8.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084    9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3716   10.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    9.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696    8.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5064    7.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    7.1957    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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16  4  1  0  0  0  0
 17 16  1  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 21  1  0  0  0  0
 27  1  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001005-3D
FYIcenter.com

 69 72  0  0  1  0  0  0  0  0999 V2000
   -0.4335    0.6123    0.0864 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9109    0.9442   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.1760    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -1.5157   -0.3553 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5412   -1.3851   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -2.7954    0.5020 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.4552   -3.2940    0.7973 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.2461   -3.7746   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -4.4936    1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -4.2303    3.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -5.4536    4.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845   -6.5526    3.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -5.2136    5.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -3.8975   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -3.2109   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -1.7968   -0.7941 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0650   -0.8415   -0.3498 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2653   -1.0902   -1.1313 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0604   -1.3576   -3.3700 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -0.0889   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    1.0068    0.1354 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1343    0.3797    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.9963    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    3.2991    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    3.9368    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    2.9919    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    1.6763   -0.2317 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5059    2.0985   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670    0.6025    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    1.0403   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    1.9002    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    0.1547    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -0.3142    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613   -1.0709   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -2.3209   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7076   -4.5427   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995   -2.9614   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019   -4.2173   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814   -5.3708    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4769   -4.7908    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -3.4204    3.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -3.9584    2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -4.2983    5.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -4.1940   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -4.7924    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -3.7422   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -3.1839    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -1.8498   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.2458    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -2.0753   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.3932   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.6442   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -0.3977    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -0.0942    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    1.1210    2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    2.2349   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    1.5137    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778    3.9775    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    3.1304    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    4.1973   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    4.8811    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    3.5278    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    2.7681    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    2.5945   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    2.7894   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.2608   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 27  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-04-02, 1108👍, 0💬