Molecule Editor

Molecule ID: FYI-1016755 Edit

Molecule Structure InChIKey: CCXBXMFOYBWBEJ-HNAYVOBHSA-N

Molecule Structure SMILES String: O=C(NC[C@@H]1CCCO1)[C@H](Sc4nnc3c2ccccc2[nH]c3n4)c5ccc(Cl)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1016755
FYIcenter.com

 31 35  0  0  1  0  0  0  0  0999 V2000
    9.3178    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7426    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9552    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1015    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4708    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1708    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2341    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    3.5000    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 28  1  0  0  0  0
 31 30  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016755-3D
FYIcenter.com

 51 55  0  0  1  0  0  0  0  0999 V2000
    3.2104    3.1409    1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    2.6138    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    3.2443   -0.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    4.6057   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    5.4498   -1.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6691    6.8789   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    7.2786   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    5.9993   -3.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    4.9066   -2.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    1.2569   -0.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0679   -0.1882    0.3226 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    0.2191    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -0.4427    1.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -0.1645    1.5742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    0.7929    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    1.4986    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    1.5345    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    2.4339    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953    3.2403    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    3.2057   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    2.3599   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    2.2087   -0.8789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    1.3391   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    1.0895   -0.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    0.9460   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748    0.5720   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    0.2295   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325    0.2550   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021   -0.1737   -0.2120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5864    0.6171    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    0.9567    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    2.6842   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    5.0570    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    4.5281    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    5.4369   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    7.5213   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    6.9092   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    7.5520   -3.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    8.1235   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    5.8405   -4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    6.0011   -3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    1.3245   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    0.9117    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232    2.5120    2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4401    3.9192    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200    3.8471   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    2.7457   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.5252   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368   -0.0654   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    0.6374    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    1.2257    1.8396 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
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 35  1  6  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 10 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10  2  1  0  0  0  0
 10 42  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  2  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
$$$$