Molecule FYI-1007404

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A

Molecule Summary:

ID: FYI-1007404
Names:
InChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-N
SMILES: CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2

Received at FYIcenter.com on: 2024-02-20

Molecule ID: FYI-1007404 Edit

Molecule Structure InChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007404
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.2747   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
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 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007404-3D
FYIcenter.com

 52 53  0     1  0  0  0  0  0999 V2000
    3.0142   -0.0693    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    2.0675    0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.1078    1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    2.9365   -0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    2.1606   -0.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4915    2.8331    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.7589   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    3.5280    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -1.2845    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -0.0229    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    3.6190   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -1.8713    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -1.3667    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -1.0323    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -0.3132    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -3.1956   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -2.1866   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    4.2536   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -4.0151   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -0.2264   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -0.6695    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -3.5107   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -0.4954   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -0.9386    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -0.8515   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    2.7883   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    2.2734    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    3.8295    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    0.3615   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.7770   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    3.4961   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    2.9162    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    4.5311    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5180    1.6692    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -1.8197   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1381    0.0490   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8747   -5.0477   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -4.1506   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981   -0.4280   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216   -1.2165    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0941   -1.0612   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
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  2  5  1  0  0  0  0
  2 41  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
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 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
$$$$

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2024-02-28, 649👍, 0💬