Molecule FYI-1006740

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A

Molecule Summary:

ID: FYI-1006740
Names:
InChIKey: TXRSQUGNLLOHCS-UHFFFAOYSA-N
SMILES: OC(c1ccccc1)c3ccc2OCCCOc2c3

Received at FYIcenter.com on: 2024-01-12

Molecule ID: FYI-1006740 Edit

Molecule Structure InChIKey: TXRSQUGNLLOHCS-UHFFFAOYSA-N

Molecule Structure SMILES String: OC(c1ccccc1)c3ccc2OCCCOc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006740
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    3.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    2.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8729    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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  1  2  0  0  0  0
 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006740-3D
FYIcenter.com

 35 37  0     1  0  0  0  0  0999 V2000
    3.0559    0.7925   -1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -1.1950    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    2.2734    1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    0.7433    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714    1.3935    0.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0693    0.4163   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -0.4764   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -0.4963    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    1.0104   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    0.8798   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -1.5891   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.4052   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -0.1231    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.7392    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -0.0693   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    0.0175    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -0.9738   -1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057   -0.8871    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -1.3827   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    2.0453   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -0.4153    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103   -0.7245   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.7001   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    1.3213    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431    1.5760   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -1.9215   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091   -2.4646    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -0.3325    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -1.4248    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    0.2433   -2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    0.3868    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    2.7490    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -1.3602   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -1.2064    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933   -2.0874   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
$$$$

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2024-01-24, 648👍, 0💬