Molecule FYI-1007594

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A

Molecule Summary:

ID: FYI-1007594
Names:
InChIKey: AQMYEZBADBKIDV-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCOC(=O)CCSCC(=O)O

Received at FYIcenter.com on: 2024-03-05

Molecule ID: FYI-1007594 Edit

Molecule Structure InChIKey: AQMYEZBADBKIDV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCCCOC(=O)CCSCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007594
FYIcenter.com

 22 21  0  0  0  0  0  0  0  0999 V2000
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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  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
 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  2  0  0  0  0
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 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  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007594-3D
FYIcenter.com

 54 53  0  0  0  0  0  0  0  0999 V2000
    1.0123   -0.0901    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -0.0795    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    1.3480    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3597    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    2.7873    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    2.7998    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    4.2281    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655    4.2418    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1865    5.6701    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114    5.6840    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2407    7.1122    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7649    7.1502    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2927    6.4307    1.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2900    7.1106    2.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8790    8.2556    3.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8172    6.2607    4.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2685    5.8664    3.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8446    4.8799    5.2049 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5493    4.4872    4.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5793    3.6521    3.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5117    3.6564    2.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5057    2.8392    3.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -1.1165   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    0.4721   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    0.3598    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -0.5559   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -0.6691    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    1.8245    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    1.9379   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    0.8848   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.7740    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    3.2634    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    3.3738   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.3249   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9992    2.2139    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    4.7013    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7677    4.8146   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0418    3.7686   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397    3.6529    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    6.1404    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107    6.2585   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0872    5.2130   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751    5.0864    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8361    7.5757    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    7.6992   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1305    8.1850    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1670    6.6743   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1650    5.3864    4.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7245    6.8478    4.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8991    6.7553    3.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3564    5.2673    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0311    3.9076    5.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1089    5.4137    4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8583    2.9723    3.9755 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 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
$$$$

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2024-03-17, 174👍, 0💬