Molecule FYI-1002826

A

Molecule Summary:

ID: FYI-1002826
Names:
InChIKey: ODZHYIZZTFNHHM-YIFZCUJASA-N
SMILES: C/C(/C=C/C=C(C)/C(=O)O)=C\\C=C\\C(C)=C/2\\C(=[O+2]/1CCCCC1)CC4C2(C)CCC3C(C)(C)C(=O)CCC34C

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002826 Edit

Molecule Structure InChIKey: ODZHYIZZTFNHHM-YIFZCUJASA-N

Molecule Structure SMILES String: C/C(/C=C/C=C(C)/C(=O)O)=C\C=C\C(C)=C/2\C(=[O+2]/1CCCCC1)CC4C2(C)CCC3C(C)(C)C(=O)CCC34C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002826
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9068    2.7388    0.0000 O   0  2  0  0  0  0  0  0  0  0  0  0
   15.5526    5.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8526    6.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5463    7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9790    8.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3484    8.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2852    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6546    7.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0872    9.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1504   10.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5831   11.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7810   10.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4900   11.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4495   10.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2220    6.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1516    5.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8664    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1574    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4889    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5293    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2383    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 26  6  1  0  0  0  0
 27  2  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 30  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  9 39  1  0  0  0  0
  9 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002826-3D
FYIcenter.com

 89 92  0  0  1  0  0  0  0  0999 V2000
    6.1046    3.4869    1.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    2.1072    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    1.5488    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735    1.9419    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8928    1.4150   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1815    1.7920   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172    2.7994   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9549    1.0502   -1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6317   -0.0509   -2.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447    1.6975   -2.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    1.4103    1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.8465    2.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    1.1558    3.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.6065    4.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    1.6161    4.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    1.5966    5.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    1.8397    7.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    2.3602    8.3590 O   0  2  0  0  0  0  0  0  0  0  0  0
    2.1093    2.6835    9.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    3.6705   10.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    3.3997   10.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    2.9181    9.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    1.7763    8.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.6917    7.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -0.3325    7.0576 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7425    0.4091    6.1886 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0480    1.3017    6.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -0.8128    5.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -1.7486    6.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997   -2.5292    7.1933 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0453   -3.8369    7.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -3.6267    9.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356   -4.7249    7.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -4.5626    7.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -5.6306    7.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -3.8318    8.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.4582    7.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -1.6133    7.9244 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9036   -1.2244    9.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    4.0174    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    3.4163    3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    4.1316    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    0.7290   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687    2.7062    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    0.6413   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3491    3.1542    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1752    3.6833   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8366    2.3580    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1779    2.6103   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.4314    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    2.7906    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.2198    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    1.7418    3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    2.4017    5.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    0.6419    4.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831    1.7754   10.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    3.0276    9.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    3.6766   11.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    4.6702   10.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    2.6240   11.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    4.2922   11.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    2.5586    9.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    3.7219    8.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    1.1872    9.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    1.0646    8.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    0.7762    7.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    0.5410    8.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -0.7446    6.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    2.3274    6.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    1.4995    5.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    0.8330    6.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -0.5592    4.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -1.3189    4.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929   -1.1971    7.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983   -2.4149    6.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -2.8908    6.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -4.0932    9.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -4.0314   10.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -2.5808    9.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -4.2796    7.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -4.9228    6.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   -5.6960    7.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -3.7673    9.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -4.4327    8.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -1.9162    8.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -2.6213    6.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.8444    9.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -2.0419   10.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -0.4667    9.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  2  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  2  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 38  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 37 38  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 39  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1768👍, 0💬