Molecule FYI-1007355

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A

Molecule Summary:

ID: FYI-1007355
Names:
InChIKey: WORLKYDUPNYUKU-UHFFFAOYSA-N
SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1CN

Received at FYIcenter.com on: 2024-02-16

Molecule ID: FYI-1007355 Edit

Molecule Structure InChIKey: WORLKYDUPNYUKU-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc1ccc(C(C)C(=O)O)cc1CN

Download SDF Download SVG Structure in 2D SDF:

FYI-1007355
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 N   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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 15  5  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007355-3D
FYIcenter.com

 38 38  0  0  1  0  0  0  0  0999 V2000
    3.1058    3.4279   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    2.0106   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    1.3362   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    1.1132    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.9712    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179    1.9600    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    2.0182    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988    1.0495    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149    1.1463    1.0295 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3418    1.8764   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672    1.7838    2.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    2.7856    2.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3423    1.0996    3.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    0.0299    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -0.0354    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -1.1837   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   -1.2461   -2.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    4.0509   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    3.4303   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    3.9194    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    2.1201   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    1.3299   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    1.8586   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    0.3039   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    0.1224    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    1.5383    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    2.7260    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336    2.8439    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    0.1281    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    2.9069   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9578    1.3704   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4335    1.9170   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    0.3293    3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910   -0.7315   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -1.1684   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -2.1166   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210   -0.3206   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371   -1.8463   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
$$$$

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2024-02-28, 1860👍, 0💬