Molecule Editor

Molecule ID: FYI-1016758 Edit

Molecule Structure InChIKey: ONZYDTHBNBUENP-OXJNMPFZSA-N

Molecule Structure SMILES String: COc5ccc([C@@H](Sc3nnc2c1ccccc1[nH]c2n3)C(=O)NC[C@@H]4CCCO4)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1016758
FYIcenter.com

 32 36  0  0  1  0  0  0  0  0999 V2000
    9.3178    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7426    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9552    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1015    4.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4708    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1708    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2341    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.8307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    4.2000    0.0000 C   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  1  0  0  0  0
  5  4  1  6  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
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 20 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 16  1  0  0  0  0
 25 10  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 31  2  0  0  0  0
 32 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016758-3D
FYIcenter.com

 55 59  0  0  1  0  0  0  0  0999 V2000
    2.7823    1.8987    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.9209   -0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.1520   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    0.2361   -1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.5726   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -1.4867   -3.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -2.2720   -4.1798 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0487   -4.0978   -4.0138 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -4.5057   -2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -5.7574   -2.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -6.2745   -0.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -5.4795   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   -5.6873    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157   -6.7576    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035   -6.5989    3.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6244   -5.3900    3.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118   -4.3194    2.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -4.4992    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -3.6465    0.3443 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9707   -4.2174   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627   -3.6623   -1.7678 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -1.9479   -5.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788   -2.4801   -6.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -1.0943   -5.9375 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -0.8862   -7.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    0.0254   -7.4967 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7458    0.1205   -8.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.5237   -9.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    2.2796   -8.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    1.3704   -7.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -1.6100   -3.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.7865   -2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    2.4573    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    2.6138   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    1.4224    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431    0.9313   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -0.4762   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105   -2.0288   -4.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204   -7.6992    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0432   -7.4233    3.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1325   -5.2784    4.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0992   -3.3823    2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1881   -2.7302    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -0.3665   -5.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -1.8724   -7.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   -0.4629   -7.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -0.3213   -6.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.6427   -9.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    0.0120   -9.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.5576   -8.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.9221  -10.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.1642   -7.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    2.5927   -8.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -2.3215   -3.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -0.8649   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  2  0  0  0  0
  4  5  2  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  1  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
$$$$