Molecule FYI-1013819

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A

Molecule Summary:

ID: FYI-1013819
Names:
InChIKey: ADKGDMWNATZDAJ-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(CCC(=O)NN)ccc1O

Received at FYIcenter.com on: 2025-01-29

Molecule ID: FYI-1013819 Edit

Molecule Structure InChIKey: ADKGDMWNATZDAJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c1cc(CCC(=O)NN)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013819
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   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    5.6000    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
    1.2124    3.5000    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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013819-3D
FYIcenter.com

 37 37  0     0  0  0  0  0  0999 V2000
   -3.6867   -1.4925    0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    0.1295   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488    0.4938    1.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899    0.7640    0.8323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    1.2035    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.0786   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    2.5532   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    1.3781    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    1.0536   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    0.3382   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279   -0.7017   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -1.2212    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4216   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -2.0012   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -2.2610    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -0.0802    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    0.1868   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    3.3716   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    2.8340    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    2.5420   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    1.4645    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    2.2904    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    0.5512    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    1.9446   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    0.9114   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.1978   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.3223   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.3978   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -1.2930   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -2.8192   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -3.2780    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.8105    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -0.9051    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685   -2.4435    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    0.5288    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    0.1102    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    1.6892    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  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
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1125👍, 0💬