1130
  -OEChem-05302104132D

 35 36  0     0  0  0  0  0  0999 V2000
    2.3090    1.0304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    3.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.5084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -1.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -2.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    1.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -0.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    2.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -3.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    4.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -4.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -3.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -2.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  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 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
1130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoABAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHgQQCAAADAjh3wavsZdMEgikAxZnZACA8KlxCLgBWDQ4RBiAOIJgyUAERAgsQAPISCKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiamin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N4OS/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)/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
JZRWCGZRTZMZEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
265.11230735

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N4OS+

> <PUBCHEM_MOLECULAR_WEIGHT>
265.36

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.11230735

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  9  8
11  15  8
11  16  8
3  12  8
3  7  8
4  15  8
4  17  8
5  16  8
5  17  8
7  9  8

$$$$
