Molecule FYI-1000386

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Molecule Summary:

ID: FYI-1000386
SMILES: CCOC(=O)C2CC[NH+](Cc1ccccc1)CC2=O

Received at FYIcenter.com on: 2021-04-30

Molecule ID: FYI-1000386 Edit

Molecule Structure SMILES String: CCOC(=O)C2CC[NH+](Cc1ccccc1)CC2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1000386
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4944    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3849    3.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886    2.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    9.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    9.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    9.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   11.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  4 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000386-3D
FYIcenter.com

 39 40  0  0  1  0  0  0  0  0999 V2000
    2.8539   -1.3322   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -0.5566   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -1.1157    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -0.7489    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    0.0261    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490   -1.3052    2.5628 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4852   -0.3487    3.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    1.0354    3.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921    0.9553    3.2416 N   0  3  3  0  0  0  0  0  0  0  0  0
    7.1380    2.2832    2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661    3.4533    3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    3.4487    4.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    4.5478    5.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673    5.6751    5.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    5.7023    4.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719    4.6001    3.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472   -0.1848    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2492   -1.4639    2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   -2.5498    2.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -0.9122   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -2.3837   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -1.3137   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.6094   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    0.5066   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018   -2.2900    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -0.7712    4.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062   -0.2369    3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605    1.6525    4.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368    1.5418    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436    0.7880    4.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    2.4700    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2044    2.1373    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221    2.6127    5.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8061    4.5414    6.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    6.5347    6.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    6.5934    3.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494    4.6654    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0966   -0.3742    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9997    0.1531    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
$$$$

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2021-10-10, 2828👍, 0💬