1130
  -OEChem-04260609172D

 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
    4.0779    3.5620    0.0000 O   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
    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
    3.4901    2.7530    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
    2.8090   -1.5084    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
    4.5691   -0.2296    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
    3.6750   -3.0084    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
    3.6180    0.0794    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
    4.5411   -1.5084    0.0000 C   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
    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
    3.0594    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
    4.3275    1.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -1.4007    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
    5.9631   -4.0453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101   -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
    5.1587   -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
    4.3775   -0.8193    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
    4.5411   -0.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <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-5-yl]ethanol

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

> <PUBCHEM_IUPAC_NAME>
2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol

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

> <PUBCHEM_NIST_INCHI>
InChI=1/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/f/h13H2

> <PUBCHEM_CACTVS_XLOGP>
2.169

> <PUBCHEM_CACTVS_EXACT_MASS>
265.112

> <PUBCHEM_OPENEYE_MF>
C12H17N4OS+

> <PUBCHEM_OPENEYE_MW>
265.356

> <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>
75.91

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
265.112

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
3668

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00378

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.3.23
Is a reactant or product of enzyme EC 2.5.1.2
Is a reactant or product of enzyme EC 2.7.1.89
Is a reactant or product of enzyme EC 2.7.6.2
Is a reactant or product of enzyme EC 3.1.3.-
Is a reactant or product of enzyme EC 3.5.99.2

> <PUBCHEM_SUBSTANCE_SYNONYM>
59-43-8
Aneurin
Antiberiberi factor
C00378
Thiamin
Thiamine
Vitamin B1

> <PUBCHEM_GENERIC_REGISTRY_NAME>
59-43-8

> <PUBCHEM_XREF_EXT_ID>
C00378

> <PUBCHEM_GENBANK_PROTEIN_ID>
3745830
3745831
6729843
6729846
14278354
14278355
14719681
14719682

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00378

> <PUBCHEM_CID_ASSOCIATIONS>
1130  1

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  17  8
13  16  8
14  15  8
16  18  8
4  15  8
4  17  8
5  12  8
5  13  8
6  12  8
6  18  8

$$$$