Molecule FYI-1002380

A

Molecule Summary:

ID: FYI-1002380
Names: XYLAZINE;
InChIKey: BPICBUSOMSTKRF-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C)NC2=NCCCS2

Received at FYIcenter.com on: 2023-03-11

Molecule ID: FYI-1002380 Edit

Molecule Names: XYLAZINE;

Molecule Structure InChIKey: BPICBUSOMSTKRF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1=C(C(=CC=C1)C)NC2=NCCCS2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002380
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
    5.4641    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002380-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
    2.7423    0.2476   -1.4765 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748    0.1277   -1.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    0.0493    0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -0.5859    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    0.0379   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    0.2061   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0660    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -1.2127   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    1.1961   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    0.1316   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -1.3026    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    1.1061    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -2.4722   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    2.5482   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -0.1433    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366   -0.6119    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.6265    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -0.2414   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.2347   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.0976    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.4802    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    0.1909   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375   -2.2677    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    1.9990    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -2.6120   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -2.4470   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -3.3538   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    2.6855   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    3.3495   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    2.6779    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398   -0.2133    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1368👍, 0💬