Molecule FYI-1013045

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A

Molecule Summary:

ID: FYI-1013045
Names:
InChIKey: YMITUJBSLJPVMW-UHFFFAOYSA-N
SMILES: CC(CC(CCCC(=O)O)c1ccccc1)c2ccccc2

Received at FYIcenter.com on: 2024-11-11

Molecule ID: FYI-1013045 Edit

Molecule Structure InChIKey: YMITUJBSLJPVMW-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(CC(CCCC(=O)O)c1ccccc1)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013045
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 12 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013045-3D
FYIcenter.com

 46 47  0  0  1  0  0  0  0  0999 V2000
    2.6966   -1.7842   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.3026   -0.1157 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7800    0.0315    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    1.4334    1.8953 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8992    1.7579    1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.8733    2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    1.3418    2.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    0.4664    3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.5237    4.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557    0.8852    3.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    1.6670    3.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    0.6661    4.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    0.9138    5.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    2.1673    5.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145    3.1727    5.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    2.9288    3.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    0.5616   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    1.3507   -2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    2.0607   -3.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179    1.9907   -3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133    1.2343   -2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    0.5346   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -2.4371    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -1.9824   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -2.0842   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -0.2049   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.1008    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.7286    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    2.1683    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    1.6925    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    2.8054    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    0.8935    3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -0.1679    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    1.3201    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    2.3651    3.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    1.6834    2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -0.3346    3.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    0.1234    5.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    2.3609    6.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    4.1532    5.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    3.7438    3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    1.3988   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    2.6533   -3.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    2.5201   -4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859    1.1728   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -0.0605   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1370👍, 0💬