Molecule FYI-1003138

A

Molecule Summary:

ID: FYI-1003138
Names:
InChIKey: YJUWSNUCPGRMCP-NSHDSACASA-M
SMILES: CCCCCC[C@@H](C(=O)[O-])C(=O)SCCNC(C)=O

Received at FYIcenter.com on: 2023-05-13

Molecule ID: FYI-1003138 Edit

Molecule Structure InChIKey: YJUWSNUCPGRMCP-NSHDSACASA-M

Molecule Structure SMILES String: CCCCCC[C@@H](C(=O)[O-])C(=O)SCCNC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003138
FYIcenter.com

 19 18  0  0  1  0  0  0  0  0999 V2000
   12.1243    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    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
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   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
    2.4249    2.8000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  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  9  2  0  0  0  0
  8 12  1  1  0  0  0
 13  7  2  0  0  0  0
 14  2  2  0  0  0  0
 12 15  1  0  0  0  0
 15 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-1003138-3D
FYIcenter.com

 41 40  0  0  1  0  0  0  0  0999 V2000
    1.0565   -0.0529   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.0634   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    0.8989    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.8977    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    1.8531    2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002    1.8453    2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8699    3.2084 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8479    2.5997    4.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    1.8061    5.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    3.2511    5.0279 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7585    2.9149    3.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5234    1.9588    3.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4207    4.4791    2.5733 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    5.2812    4.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5573    4.5650    5.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6983    5.2323    6.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3503    6.4351    6.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4139    6.9341    7.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8427    7.0697    5.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -0.7473   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.9458   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -0.3565    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    0.2153   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.0815    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    0.6166    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    1.9133    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    1.1976    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -0.1178    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    1.5596    3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    2.8713    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    2.0722    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0496    0.8363    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481    3.8549    2.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910    5.3735    4.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292    6.3008    3.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5529    4.5040    4.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2156    3.5506    5.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084    4.7626    7.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0090    6.2094    8.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400    7.8627    8.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4585    7.1252    8.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  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
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$

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2023-06-12, 1528👍, 0💬