Molecule FYI-1006495

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A

Molecule Summary:

ID: FYI-1006495
Names:
InChIKey: UJHBVMHOBZBWMX-UHFFFAOYSA-N
SMILES: CCOC(=O)c2ccc(NC1CCCCC1)c(N)c2

Received at FYIcenter.com on: 2023-12-28

Molecule ID: FYI-1006495 Edit

Molecule Structure InChIKey: UJHBVMHOBZBWMX-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c2ccc(NC1CCCCC1)c(N)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006495
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006495-3D
FYIcenter.com

 41 42  0     0  0  0  0  0  0999 V2000
    4.0618   -0.7643    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    1.4889   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    0.4479    0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    2.8736   -0.1750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -0.7546    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967   -0.3861    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -1.6087   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    0.2282    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -0.9900   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219   -0.6593   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.4736    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    1.6625   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -0.7107    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    1.6661   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.7072    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    0.4812   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    0.4843   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824   -0.8908   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714   -2.3346    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -1.3339    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    0.3108    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -1.2919    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -2.5913   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -1.7974   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    1.2189    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    0.3800    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -1.6845   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371   -0.0785   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -1.5896   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -0.1596   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091    1.2950    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.6670    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    2.5967   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.6526    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    3.7234   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    2.9159   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883   -0.5834   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -0.2481    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -2.4676    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -2.6609    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747   -2.9906   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
$$$$

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