Molecule FYI-1005731

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A

Molecule Summary:

ID: FYI-1005731
Names:
InChIKey: ISEGEIWRXCOCGD-UHFFFAOYSA-N
SMILES: CCC(C)C(=O)OC1CC2CC(CC1N2C)O

Received at FYIcenter.com on: 2023-11-11

Molecule ID: FYI-1005731 Edit

Molecule Structure InChIKey: ISEGEIWRXCOCGD-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(C)C(=O)OC1CC2CC(CC1N2C)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005731
FYIcenter.com

 40 41  0     1  0  0  0  0  0999 V2000
    7.3636   -1.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8636   -0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    2.0947    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4647    0.1462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7235    1.1121    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8636   -0.3627    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1225    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -0.1603    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4869    2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8636   -2.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8636   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3636   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475   -0.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    1.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652   -0.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    0.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    1.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -1.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -1.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    1.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -2.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4462   -1.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560   -1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9006   -3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267   -3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736   -3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9006   -2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005731-3D
FYIcenter.com

 40 41  0     1  0  0  0  0  0999 V2000
   -1.0497   -0.4143    0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    1.9017   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236    1.5680   -0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -1.3874   -0.4898 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1098   -0.1842   -0.8722 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2508   -1.1124    0.9089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2521    0.1440    0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9812   -0.5189    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662    0.9105   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -0.0952    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    1.1963    0.1145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1244   -2.6276   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    0.4124   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -0.3061   -0.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3929    0.4041    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -0.3804   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823    0.4894    1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -0.3422   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -2.0069    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    1.2231    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -1.3073    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.2047    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.6158   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    1.8395   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.1557    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.5542    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    1.8534    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -2.7705   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -2.6746   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -3.4820   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    2.0610    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100   -1.3305    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465   -0.1329    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    1.4203    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    0.6176   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -0.8780   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314   -0.9445   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818   -0.5060    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866    0.9417    2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    1.1044    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 315👍, 0💬