Molecule FYI-1013116

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A

Molecule Summary:

ID: FYI-1013116
Names:
InChIKey: GHUDTURWNYDCKX-UHFFFAOYSA-N
SMILES: CC1(C)CC(OC(=O)CCC(=O)O)CC(C)(C)N1

Received at FYIcenter.com on: 2024-11-14

Molecule ID: FYI-1013116 Edit

Molecule Structure InChIKey: GHUDTURWNYDCKX-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1(C)CC(OC(=O)CCC(=O)O)CC(C)(C)N1

Download SDF Download SVG Structure in 2D SDF:

FYI-1013116
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    5.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    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
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013116-3D
FYIcenter.com

 41 41  0     0  0  0  0  0  0999 V2000
   -0.5026   -0.4774    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    0.8605   -1.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    0.3452   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116   -0.8395    1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.0658    0.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -1.2046   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.2738    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -1.4281    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.0018    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.2165   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -1.3322   -1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -2.3102    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    1.9397   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    2.2651    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    0.1299   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -0.2474    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    0.3102   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -0.1361    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -1.6631    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -2.3089   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    1.8833    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    0.8426    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -0.0579   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.0733    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.3551   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.6766   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -1.1031   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -2.2925    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -3.3044    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -2.2055    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    1.3772   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    2.9378   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    2.0635   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    3.2083    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    1.8665    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    2.5033    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -1.3423    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    0.1246    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.0362   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.4053   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2594    0.0569   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 41  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 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 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1077👍, 0💬