Mrv1909 08212003402D          

 30 27  0  0  0  0            999 V2000
   -1.9095    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    0.0451    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   -0.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    0.0492    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -0.3590    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9912    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    0.8208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.0366    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0963    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    0.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3827   -0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    1.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    1.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    0.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -0.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -0.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761    0.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 12  1  0  0  0  0
  1  2  1  0  0  0  0
 17 20  1  0  0  0  0
  4  5  1  0  0  0  0
 13 21  1  0  0  0  0
 11 22  1  0  0  0  0
 10  1  1  0  0  0  0
  5 23  2  0  0  0  0
  1 11  2  0  0  0  0
  7 24  2  0  0  0  0
 11 12  1  0  0  0  0
  5 25  1  0  0  0  0
 12  9  2  0  0  0  0
  7 26  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
DBSALT003002

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.CC1=C(CCOP(O)(=O)OP(O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O7P2S.4H2O/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);4*1H2

> <INCHI_KEY>
KLOLNRGPRQYTIW-UHFFFAOYSA-N

> <FORMULA>
C12H26N4O11P2S

> <MOLECULAR_WEIGHT>
496.36

> <EXACT_MASS>
496.079402843

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2155425523741252

> <JCHEM_AVERAGE_POLARIZABILITY>
36.67325426884429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium tetrahydrate

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-5.921057522451601

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2198262848211128

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7785845768997155

> <JCHEM_PKA_STRONGEST_BASIC>
6.484648679359247

> <JCHEM_POLAR_SURFACE_AREA>
171.79999999999998

> <JCHEM_REFRACTIVITY>
94.0238

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003002

> <NAME>
Cocarboxylase tetrahydrate

> <DRUG_DRUGBANK_ID>
DB01987

> <DRUG_NAME>
Cocarboxylase

> <CAS_NUMBER>
68684-55-9

> <UNII>
749XRF8JS6

$$$$