Mrv0541 08141218132D          

 33 34  0  0  0  0            999 V2000
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -9.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925  -10.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7280  -11.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280  -10.2554    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8472   -8.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -5.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -5.0753    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5087   -6.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -7.3169    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9899   -4.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -7.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -6.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -5.4109    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -6.8320    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18  7  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 28  6  1  0  0  0  0
 29 15  1  0  0  0  0
 31 24  2  0  0  0  0
 31 25  1  0  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 26  2  0  0  0  0
 32 27  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33  9  1  0  0  0  0
 33 13  1  0  0  0  0
M  CHG  4  20   1  22  -1  25  -1  27  -1
M  END
> <DATABASE_ID>
M2MDB001966

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=C(CCOP([O-])(=O)OP([O-])(=O)OC(O)CCC([O-])=O)SC=[N+]1CC1=CN=C(C)NC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N4O10P2S/c1-10-13(33-9-20(10)8-12-7-18-11(2)19-16(12)17)5-6-28-31(24,25)30-32(26,27)29-15(23)4-3-14(21)22/h7,9,15,23H,3-6,8H2,1-2H3,(H4-,17,18,19,21,22,24,25,26,27)/p-2

> <INCHI_KEY>
JUWXHVVKSHTJQQ-UHFFFAOYSA-L

> <FORMULA>
C16H22N4O10P2S

> <MOLECULAR_WEIGHT>
524.379

> <EXACT_MASS>
524.053186658

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.627853514289185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-({[(3-carboxylato-1-hydroxypropyl phosphonato)oxy]phosphinato}oxy)ethyl]-3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-8.256656570133059

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.726481708676381

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7192871596570996

> <JCHEM_PKA_STRONGEST_BASIC>
7.0359157204724845

> <JCHEM_POLAR_SURFACE_AREA>
220.42999999999998

> <JCHEM_REFRACTIVITY>
133.67779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-{[(3-carboxylato-1-hydroxypropyl phosphonato)oxyphosphinato]oxy}ethyl)-3-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21572

> <GENERIC_NAME>
Succinate-semialdehyde-thiamine PPi

$$$$