Molecule FYI-1002518

A

Molecule Summary:

ID: FYI-1002518
Names:
InChIKey: XGZBIADNCSVLHU-UHFFFAOYSA-N
SMILES: CCOC(=O)CCc1c(C)c(C(=O)OCC)[nH]c1C(=O)OCC

Received at FYIcenter.com on: 2023-04-06

Molecule ID: FYI-1002518 Edit

Molecule Structure InChIKey: XGZBIADNCSVLHU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)CCc1c(C)c(C(=O)OCC)[nH]c1C(=O)OCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1002518
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
    8.8049    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2375    5.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    6.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722    5.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3173    8.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    8.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2576   10.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4390   10.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820    3.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408    6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    4.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6278    3.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0583    2.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0201    3.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    0.0000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002518-3D
FYIcenter.com

 46 46  0     0  0  0  0  0  0999 V2000
    1.2198   -2.9339   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    1.0354   -0.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    0.6441   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -2.5639    0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    3.0707    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    0.3898    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -0.2957    0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    0.3719    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.5108    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    0.3693    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -0.7314    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    1.0690    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    0.4971   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    2.9142    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -2.1081    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    1.8323   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    0.5002    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -4.3397   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    1.6899   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    0.6637   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -5.0629   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    0.6489   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9191    0.8281   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    1.1907    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.5364    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.8899   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -0.3413   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    1.4316   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    3.0305    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    3.5501   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2979    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -4.5274   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -4.6916    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7007    2.2330    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    2.3958   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743    1.5005    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -0.2770   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -4.7062   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -4.8677    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -6.1421   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -0.0753   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    0.0848   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    1.1155   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0048    0.8472   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    0.0080   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049    1.7561   -2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 2013👍, 0💬