Molecule FYI-1007597

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A

Molecule Summary:

ID: FYI-1007597
Names:
InChIKey: AVESATUWRGAJIG-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCOC(=O)CCSCCC(=O)O

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

Molecule ID: FYI-1007597 Edit

Molecule Structure InChIKey: AVESATUWRGAJIG-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCCOC(=O)CCSCCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007597
FYIcenter.com

 22 21  0  0  0  0  0  0  0  0999 V2000
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  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-1007597-3D
FYIcenter.com

 54 53  0  0  0  0  0  0  0  0999 V2000
    0.9183   -0.0735    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -0.0730    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -0.8971   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -0.9011   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -1.7251   -2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374   -1.7310   -2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591   -2.5532   -3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5827   -2.5586   -3.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1115   -3.3803   -4.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347   -3.3854   -4.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1898   -4.2202   -5.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6272   -4.2107   -5.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1873   -5.0833   -4.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5669   -5.8537   -4.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6970   -5.0221   -4.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2545   -3.6479   -4.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0974   -3.6974   -4.6004 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900   -1.9801   -4.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0108   -1.8188   -4.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3814   -0.4078   -3.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5757    0.4722   -3.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7174   -0.2041   -3.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5211    0.3550   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -0.4818    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5995   -1.9274   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -1.3142   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.1279   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -1.3113   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -2.7538   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   -2.1464   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -0.7022   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6806   -2.1372   -4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847   -3.5816   -3.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580   -2.9735   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552   -1.5293   -3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362   -2.9659   -5.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7373   -4.4088   -4.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0052   -3.7704   -3.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0202   -2.3613   -4.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886   -3.7851   -6.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8054   -5.2476   -5.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0059   -5.3307   -5.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9182   -3.3622   -3.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9069   -2.8881   -5.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0656   -1.7590   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0439   -1.2980   -4.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4360   -2.0282   -5.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4585   -2.4906   -3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2478   -0.9936   -3.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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
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  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
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  9 41  1  0  0  0  0
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 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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
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 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, 160👍, 0💬