1131
  -OEChem-01131113492D

 40 41  0     0  0  0  0  0  0999 V2000
    2.3090    0.1493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    3.5944    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    4.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    3.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.3896    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -4.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -2.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    1.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -1.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -1.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -0.5211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    2.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    1.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -5.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -4.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -4.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -4.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -3.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    3.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    5.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 18  1  0  0  0  0
  4 40  1  0  0  0  0
  5 39  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  2  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 19  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
1131

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAJAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHgQQCCAADAjh3wavsZdMERikQxZnZICA8KlxCLgBWDQ4RBiAKIJgyUAEBAgsQAPISCKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
HZSAJDVWZRBGIF-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
345.078637

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N4O4PS+

> <PUBCHEM_MOLECULAR_WEIGHT>
345.334481

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

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

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.078637

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  15  8
11  12  8
16  19  8
16  20  8
7  11  8
7  15  8
8  19  8
8  21  8
9  20  8
9  21  8

$$$$