1132
  -OEChem-05302104132D

 45 46  0     1  0  0  0  0  0999 V2000
    2.3090   -0.6921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    2.7530    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8522    4.4756    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    3.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    3.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    5.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    5.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    3.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.2310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5411   -5.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -5.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -4.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -4.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -3.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -3.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    0.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.8348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    1.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    0.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -2.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -2.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -1.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -5.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -4.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -5.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -5.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -4.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    2.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    5.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    4.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 20  1  0  0  0  0
  6 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  2  0  0  0  0
 14 23  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
1132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuANAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHgQQCCAADAjh3wavsZdMERikQxZnZICA8KlxCLgBWDQ4RBiAKIJgyUAEBAgsQAPISCKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
AYEKOFBPNLCAJY-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
425.04496913

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19N4O7P2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
425.32

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

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

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.04496913

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
1  19  8
11  15  8
11  19  8
12  23  8
12  25  8
13  24  8
13  25  8
15  16  8
21  23  8
21  24  8

$$$$
