Molecule Editor

Molecule ID: FYI-1006485 Edit

Molecule Structure InChIKey: XOXLAWJFDCGFRV-UHFFFAOYSA-N

Molecule Structure SMILES String: NCCc2cc(CN)c1CC(N)Cc1c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006485
FYIcenter.com

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.9317    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    6.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    7.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    7.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026    9.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  2  7  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006485-3D
FYIcenter.com

 34 35  0  0  1  0  0  0  0  0999 V2000
    0.8261    1.4599    2.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883    1.5152    2.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    0.9094    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    0.9649    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -0.0925    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287   -0.0607    1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299   -1.2227    2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672   -1.9227    3.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    1.0546    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    1.3192    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992    2.6947    0.2070 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4854    3.6637    0.9852 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    3.1895   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017    2.1020    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    2.0756    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    1.8367    3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.4871    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    0.9794    3.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    2.5597    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    1.4409    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -0.1327    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.9616    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3009   -0.8750    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138   -1.9276    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475   -1.2685    4.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.6584    3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0977    0.5483    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985    1.3343    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2149    2.5706   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332    3.8069    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604    4.5700    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    3.3082   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429    4.1395    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    2.9024    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
$$$$