Molecule Editor

Molecule ID: FYI-1001162 Edit

Molecule Structure SMILES String: CCCCn1c(n[nH]c1=S)Cc1ccc(cc1)OCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1001162
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
   13.3683    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9435    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5186    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    1.8582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028    0.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4126    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    4.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    6.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    5.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    3.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    5.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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  9  2  0  0  0  0
 11  6  1  0  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
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001162-3D
FYIcenter.com

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.3040   -0.5179    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    0.6633    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    1.3824    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    2.6594    2.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    3.3299    1.5252 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.9648    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    4.4130   -0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    4.0753    0.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    3.3862    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6319    2.7828    3.1175 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    4.0782   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    5.4802   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    6.3182   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    7.6015   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    8.0626   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    7.2219   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    5.9423   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    9.2959   -1.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   10.1857   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   11.5050   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -1.0739    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.2034    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -0.1760    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    0.3097    3.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    1.3477    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    1.6100    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    0.7067    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    2.4129    3.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758    3.3660    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3723    4.2877    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    3.5970    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    3.5155   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    5.9799   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    8.2106   -2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    7.5671   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    5.3081    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    9.7688   -3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   10.3638   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   11.3550   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   12.2029   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   11.9548   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
$$$$