Molecule Editor

Molecule ID: FYI-1015050 Edit

Molecule Structure InChIKey: QUFIIVDVAHUQMH-QUJCMNEKSA-N

Molecule Structure SMILES String: COc1ccc3c(c1)c([C@@H](C(=O)O)N2C[C@H](C)C[C@H](C)C2)cn3CC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1015050
FYIcenter.com

 27 29  0  0  1  0  0  0  0  0999 V2000
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    3.2795    8.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    7.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    7.3328    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
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    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   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
    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 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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    3.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9919    2.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    3.7993    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  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  7  1  0  0  0  0
 10  9  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
 10 14  1  6  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 21 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  2  0  0  0  0
 23 22  1  0  0  0  0
 23  6  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015050-3D
FYIcenter.com

 53 55  0     1  0  0  0  0  0999 V2000
    1.9556   -1.7976   -2.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    0.4400   -3.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -3.7865    1.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    4.3032    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    2.7978    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.2088   -0.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    1.2514   -0.8309 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.5915    0.3102 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8490    0.9912    2.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3034    0.5784    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -0.2548   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    0.1302    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -0.5667   -0.9866 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0314    0.0917    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    0.8895    3.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.0656   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6593   -0.5757   -2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3697    0.0489   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -2.1102    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    2.4182   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7284    2.0411    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.4258    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    1.2601    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -1.3144   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -0.1608   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7404   -1.9861    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -4.8169    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -4.2350    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 26  1  0  0  0  0
  4 53  1  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
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  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
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  8 10  1  0  0  0  0
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  8 14  1  0  0  0  0
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  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 13 16  1  0  0  0  0
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 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
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 27 50  1  0  0  0  0
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 27 52  1  0  0  0  0
M  END
$$$$