6202
 OpenBabel05082101102D

 38 37  0  0  0  0  0  0  0  0999 V2000
    7.3997    2.6284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    5.1284    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.8987    5.1588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    7.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    3.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1307    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865    5.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    2.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    5.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    6.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    3.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    3.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    4.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    7.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    6.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    8.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    1.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 17  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6202

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
269

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoABGAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHgQQCAAADAjh3wavsZdMEgikAxZnZACA8KlxCLgBWDQ4RBiAOIJgyUAERAgsQAPISCKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol;chloride;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiamin;chloride;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
DPJRMOMPQZCRJU-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
336.057838

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18Cl2N4OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
337.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.057838

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
3  11  8
3  13  8
5  13  8
5  9  8
6  17  8
6  19  8
7  18  8
7  19  8
9  11  8

$$$$
