Molecule Editor

Molecule ID: FYI-1015395 Edit

Molecule Structure InChIKey: KPNHZHUPDHKSNF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC2=CC3N=c1c(nc(=O)[nH]c1=O)N4CC(C(O)C(O)CO)OC(=C2C)C34

Download SDF Download SVG Structure in 2D SDF:

FYI-1015395
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  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
  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
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 25 24  2  0  0  0  0
 25  2  1  0  0  0  0
 26 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23  4  1  0  0  0  0
 16 27  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015395-3D
FYIcenter.com

 47 50  0  0  1  0  0  0  0  0999 V2000
    1.3302    0.1867   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    1.6371   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    2.5758   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    2.8830   -0.6558 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6920    3.9531   -1.3509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    4.7208   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    4.7401    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409    5.2820    1.5520 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210    5.8740    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    6.4674    1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    5.8771   -0.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    5.6494   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    6.1699   -2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    4.2493    1.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    4.5548    2.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    4.7223    2.8715 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9145    5.2450    4.2593 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3513    4.3356    5.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6644    4.6714 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8332    6.6953    4.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    7.8017    3.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    9.0295    4.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    3.4348    2.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    2.9083    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    2.0862    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    1.4566    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    3.0540    0.8916 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1308    0.0218   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -0.4482   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.1473    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    3.5350   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    1.9961   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    6.5040   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    3.7617    3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    5.4827    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    5.4303    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    5.2294    4.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    4.6083    5.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    6.8676    5.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106    7.6110    4.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2549    7.6675    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    9.3178    5.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6468    0.7069    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    0.9245    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    2.2021    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  3  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$