Molecule FYI-1012933

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A

Molecule Summary:

ID: FYI-1012933
Names:
InChIKey: PXMRCUPUFCRIOT-UHFFFAOYSA-N
SMILES: CCCCOC(=O)CCNCCC(=O)OCCCC

Received at FYIcenter.com on: 2024-10-29

Molecule ID: FYI-1012933 Edit

Molecule Structure InChIKey: PXMRCUPUFCRIOT-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCOC(=O)CCNCCC(=O)OCCCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1012933
FYIcenter.com

 19 18  0  0  0  0  0  0  0  0999 V2000
   14.5493    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    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
   16.9741    0.0000    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  2  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  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012933-3D
FYIcenter.com

 46 45  0     0  0  0  0  0  0999 V2000
    4.7909    0.3518    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    0.3515   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -1.7117    0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -1.7130   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.2817   -0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.5441   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -0.5448   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.3337   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    0.3331   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541    0.7857    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1540    0.7859    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -0.2846    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -0.2851   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524    0.1746    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5524    0.1748    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -0.4902    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158   -0.4909   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6291    1.2450   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6284    1.2464    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -1.2053   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -1.1817    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -1.1847    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -1.2035   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    0.9906    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    0.9497   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.9767   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    0.9628    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.8807   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    1.4627    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199    1.4050   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0320    1.4505   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127    1.4180    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679   -0.9463   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -0.8778    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1613   -0.9341    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1671   -0.8915   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6926   -0.4118    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6682   -0.5124   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6615   -0.4999    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6999   -0.4246   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    1.9329    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6223    0.7853   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    1.8270   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5673    1.9221   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6217    0.7868    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5289    1.8416    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
$$$$

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2024-11-05, 1897👍, 0💬