Molecule FYI-1005579

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A

Molecule Summary:

ID: FYI-1005579
Names:
InChIKey: IHKCOGBETDABSJ-UHFFFAOYSA-N
SMILES: COc2cc1c(C)cc(=O)oc1cc2N

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005579 Edit

Molecule Structure InChIKey: IHKCOGBETDABSJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc1c(C)cc(=O)oc1cc2N

Download SDF Download SVG Structure in 2D SDF:

FYI-1005579
FYIcenter.com

 15 16  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 O   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
    4.8497    2.8000    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
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   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  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
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005579-3D
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.2507   -0.9257    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.2163    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.0057   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.4915   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    1.3243   -2.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777    0.8463   -3.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -0.5995   -3.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    1.7554   -4.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    3.1962   -4.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    3.9716   -4.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177    3.6117   -3.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    2.6869   -2.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    3.2168   -1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    2.3696   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.9215    0.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -1.3305    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -0.6594    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586   -1.7105   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -0.5720   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -1.2613   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488   -0.7140   -3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236   -0.9786   -4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511    1.4738   -4.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    4.2879   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    3.7634   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    2.2155    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 1867👍, 0💬