Molecule Editor

Molecule ID: FYI-1015861 Edit

Molecule Structure InChIKey: JVJBKQAKYRELKT-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c2cc(C#Cc1c[nH]c(C(=O)O)c1)c[nH]2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015861
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.2280    3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    0.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1385    3.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5495    4.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    5.6165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971    4.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    3.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7964    5.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069    6.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8726    4.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  3  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 11  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015861-3D
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.8768   -0.9866    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.0760   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    0.2679    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    1.2386   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    2.5898   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    3.3070   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    4.7177   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    5.9069   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    7.3112   -1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    8.2718   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    9.4915   -1.6366 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    9.3329   -2.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   10.4838   -3.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   11.6390   -3.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   10.1661   -4.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    7.9673   -2.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    2.3916   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    1.1453   -1.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    1.1044   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    3.0216    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    8.2037   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   10.3921   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    9.2121   -4.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611    7.4674   -3.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    2.5137   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939    0.2708   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
$$$$