4369479
  -OEChem-05072410422D

 50 51  0     1  0  0  0  0  0999 V2000
    6.2177    1.5480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823    2.0910    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.4646    2.7955    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4701    2.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6913    1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0733    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4591    2.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5691    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3601    1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3456    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413   -0.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    0.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -1.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -1.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    1.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7427    1.6583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    2.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    3.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -4.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -4.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6265    0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8236    3.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0675    4.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 23  1  0  0  0  0
  5 24  2  0  0  0  0
  7 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 25  2  0  0  0  0
 13 28  1  0  0  0  0
 14 26  1  0  0  0  0
 14 28  2  0  0  0  0
 15 25  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  CHG  1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
4369479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvANAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHgQQCCAADAzh3wYvsZdMERisQ5Z3ZICA8KlzCLgBWDS4RBiAKIJgyWAEBAgsQAPoSCKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-acetyl-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-[2-acetyl-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]-2-ethanoyl-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-acetyl-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/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
GYRGKLZCJRVYRV-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
467.05553381

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21N4O8P2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
467.35

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

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

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.05553381

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
1  19  8
12  16  8
12  19  8
13  25  8
13  28  8
14  26  8
14  28  8
16  17  8
22  25  8
22  26  8

$$$$