Molecule FYI-1001741

Home > Molecule

A

Molecule Summary:

ID: FYI-1001741
SMILES: CCC(C)C1(Cc2cc(OCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C1CCCC1

Received at FYIcenter.com on: 2022-11-17

Molecule ID: FYI-1001741 Edit

Molecule Structure SMILES String: CCC(C)C1(Cc2cc(OCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C1CCCC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001741
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   15.5129    2.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1653    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3911    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0984    4.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9767    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1453    4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5750    4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    4.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    6.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    2.1063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5750    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5750    0.6919    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1453    2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270    1.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6188    2.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0543    0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9768    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2372    0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9824    1.9351    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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  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  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  2  0  0  0  0
 18 17  1  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
 21  7  1  0  0  0  0
 22 21  1  0  0  0  0
 22  5  1  0  0  0  0
 23 22  2  0  0  0  0
 24  5  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
 28 27  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001741-3D
FYIcenter.com

 56 58  0  0  1  0  0  0  0  0999 V2000
    0.7213    0.1325    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    0.4912    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.6800   -1.1974 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1643    1.8164   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    0.8152   -1.1774 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1105   -0.4693   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361   -1.4241   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -2.7921   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -3.5232   -2.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273   -4.8635   -2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006   -5.6606   -3.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -6.8504   -2.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420   -7.7563   -2.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465   -8.9416   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003   -9.7344   -0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412   -9.1828   -1.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -2.8475   -4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -3.7052   -5.6024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -1.4453   -4.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091   -0.5835   -5.6312 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -0.7669   -2.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    0.6494   -2.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    1.5419   -3.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    2.1831   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112    2.2735   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886    3.4447    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    3.7923    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    2.6695    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -0.0861    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -0.7481   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    0.9649   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -0.2957    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.3965    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -0.2348   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    2.7791   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.6094   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    1.9220   -2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494   -0.9029    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296   -0.3113   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049   -3.3027   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -5.0832   -3.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451   -6.0486   -4.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732   -6.4830   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239   -7.4310   -3.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -8.1376   -2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -7.1948   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -9.4264   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    2.9611   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    2.4076   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    1.3921    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471    4.3089    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    3.1568    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    4.7493    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    3.8924    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    3.0721    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    1.8660    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-12-14, 445👍, 0💬