Molecule FYI-1011423

A

Molecule Summary:

ID: FYI-1011423
Names: THIAMINE HYDROCHLORIDE;
InChIKey: DPJRMOMPQZCRJU-UHFFFAOYSA-M
SMILES: Cc2ncc(C[n+]1csc(CCO)c1C)c(N)n2.Cl.[Cl-]

Received at FYIcenter.com on: 2024-08-08

Molecule ID: FYI-1011423 Edit

Molecule Names: THIAMINE HYDROCHLORIDE;

Molecule Structure InChIKey: DPJRMOMPQZCRJU-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc2ncc(C[n+]1csc(CCO)c1C)c(N)n2.Cl.[Cl-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1011423
FYIcenter.com

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.3744    3.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    4.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    4.6644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    5.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    5.6574    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7983    6.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    7.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    8.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   10.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   10.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    9.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826    8.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    7.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   12.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613    6.2413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9865    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011423-3D
FYIcenter.com

 38 37  0  0  0  0  0  0  0  0999 V2000
   -1.9712    1.9785   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    0.9711   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.3753   -0.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    0.4818   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -0.9041   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.9205   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -1.2554    0.0036 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2254   -0.9311   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150   -0.0633   -0.7905 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -0.0822    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    0.6317    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    2.1428    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    2.6952    1.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.8087    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   -1.0587    2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.3007   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -2.6596   -0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -0.3513   -0.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -0.3249    3.1903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    0.0130   -3.6370 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -1.5442    3.0045   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    1.9085    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    1.7863   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    0.8722   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -2.6180   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -2.5378    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -1.1729   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137    0.2292    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    0.4854    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    2.3668    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020    2.6350    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.6468    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627   -0.6656    3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -2.1531    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.5853    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -3.4199   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -2.9011   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.2569    2.5193 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 18  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$

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2024-08-14, 933👍, 0💬