Molecule FYI-1006517

A

Molecule Summary:

ID: FYI-1006517
Names:
InChIKey: PMJSUEZTCFTBMD-HZJYTTRNSA-N
SMILES: CCCCC/C=C\\C\\C=C/CCCCCCCCCC(=O)OC(CO)CO

Received at FYIcenter.com on: 2023-12-31

Molecule ID: FYI-1006517 Edit

Molecule Structure InChIKey: PMJSUEZTCFTBMD-HZJYTTRNSA-N

Molecule Structure SMILES String: CCCCC/C=C\C\C=C/CCCCCCCCCC(=O)OC(CO)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1006517
FYIcenter.com

 27 26  0  0  0  0  0  0  0  0999 V2000
   15.8145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0269    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0269    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2394    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2394    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4518    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4518    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2394    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2394    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0269    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8145    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3896    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1772    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9648    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7523    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    8.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   11.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   10.5000    0.0000 O   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  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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 15  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  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006517-3D
FYIcenter.com

 69 68  0  0  0  0  0  0  0  0999 V2000
   10.1101   -0.9002  -19.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2117    0.1158  -17.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -0.3846  -16.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    0.6359  -15.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9201    0.1061  -14.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0009    1.0441  -13.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7700  -11.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650   -0.4718  -11.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -1.2613  -10.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137   -2.0510   -9.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383   -2.2208   -9.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -3.2123   -8.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -3.3047   -9.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -3.8071  -10.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -3.8936  -10.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -4.3761  -12.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -4.4767  -12.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -4.9773  -14.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -5.1061  -14.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -5.5011  -15.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -5.6605  -16.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -5.5677  -16.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -5.4218  -17.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -6.7069  -18.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -7.7663  -17.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -5.0369  -17.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -3.8331  -16.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6158   -0.5260  -19.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0639   -1.0966  -19.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5767   -1.8483  -18.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.0612  -18.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2680    0.3129  -17.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9606   -1.3354  -16.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -0.5854  -16.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    1.5849  -15.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6752    0.8369  -15.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759   -0.8518  -14.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8651   -0.0779  -14.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    1.9890  -13.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.5056  -11.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6055   -1.1394  -12.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395   -0.1539  -11.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3294   -1.2274  -10.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026   -2.6298   -8.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002   -2.5591  -10.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   -1.2498   -9.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.8920   -7.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285   -4.2036   -9.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062   -2.3194   -9.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -3.9808   -8.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -4.7889  -10.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -3.1313  -11.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -2.9058  -10.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -4.5756  -10.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -5.3564  -12.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -3.6881  -13.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -3.4915  -12.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -5.1581  -11.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -5.9516  -14.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568   -4.2875  -14.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -4.1368  -14.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -5.8502  -13.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -4.5927  -17.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -7.0558  -18.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -6.5343  -19.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -7.7994  -16.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -5.8083  -17.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634   -4.8667  -18.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -4.0349  -15.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  2  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  2  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
 11 12  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 17  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 19  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 20  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 702👍, 0💬