Mrv0541 10101211222D          

 27 27  0  0  0  0            999 V2000
   -0.5242    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    3.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    0.7387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    3.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    1.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.7387    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8858   -2.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -1.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -2.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -0.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -2.5137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2750   -1.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -1.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -2.2744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -1.6932    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.5308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 22  4  1  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  2  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  7  1  0  0  0  0
 26 11  1  0  0  0  0
M  CHG  2  16   1  21  -1
M  END
> <DATABASE_ID>
M2MDB003599

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O7P2S.ClH/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);1H

> <INCHI_KEY>
YXVCLPJQTZXJLH-UHFFFAOYSA-N

> <FORMULA>
C12H19ClN4O7P2S

> <MOLECULAR_WEIGHT>
460.767

> <EXACT_MASS>
460.013820403

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.43026593440044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-8.199739310236883

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7934552660550116

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.751126388328636

> <JCHEM_PKA_STRONGEST_BASIC>
6.886687924587707

> <JCHEM_POLAR_SURFACE_AREA>
168.23999999999998

> <JCHEM_REFRACTIVITY>
102.80079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23209

> <GENERIC_NAME>
TDP

$$$$