Molecule FYI-1002107

A

Molecule Summary:

ID: FYI-1002107
Names:
InChIKey: OWVQNGUYRPHODI-UHFFFAOYSA-N
SMILES: C=CC(=O)CCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O

Received at FYIcenter.com on: 2023-01-30

Molecule ID: FYI-1002107 Edit

Molecule Structure InChIKey: OWVQNGUYRPHODI-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(=O)CCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002107
FYIcenter.com

 30 30  0  0  0  0  0  0  0  0999 V2000
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  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  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  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
 28 27  2  0  0  0  0
 29 21  1  0  0  0  0
 29  8  1  0  0  0  0
 30 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002107-3D
FYIcenter.com

 53 53  0     0  0  0  0  0  0999 V2000
   -1.0455   -2.2192   -2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -2.4952    2.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    0.5983    0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    1.0457   -2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549    1.5288    2.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856   -1.7897   -1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    3.1719   -1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    1.6240    3.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -2.3557   -0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -0.7782   -1.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.9185    1.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -3.4137   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -2.8749   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -1.8115   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -1.9650    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -0.2948    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.1539   -2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.4753    2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -1.8947    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    1.2005   -2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.3983    3.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -1.4114   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.4334    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    2.1133   -2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    2.0395    2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637    0.0638    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    1.7695   -2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    3.1971    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    2.6528   -2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    3.8816    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -4.1161   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -3.9852    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -2.3824   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -3.7215   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -0.0331   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -0.8042   -3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -1.3537    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    0.0828    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -2.3792    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -1.0115    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    1.8925   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    1.6157   -3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.1833    3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    0.7545    4.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.1351    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    0.7759    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418   -0.2147   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    0.7936   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    3.4810    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.3975   -2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    3.6353   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    4.7319    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    3.6217    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
  6 22  2  0  0  0  0
  7 24  2  0  0  0  0
  8 25  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
$$$$

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2023-07-11, 2722👍, 0💬