Mrv1909 12142018002D          

 23 23  0  0  0  0            999 V2000
   -0.3995    0.0962    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3541    0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.8959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -1.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -1.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    1.4986    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    2.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    1.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -2.2522    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
  5  8  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  2   1   1  23  -1
M  END
> <DATABASE_ID>
DB16023

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H

> <INCHI_KEY>
GUGWNSHJDUEHNJ-UHFFFAOYSA-N

> <FORMULA>
C12H18ClN4O4PS

> <MOLECULAR_WEIGHT>
380.78

> <EXACT_MASS>
380.0474909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.044995108585595

> <JCHEM_AVERAGE_POLARIZABILITY>
32.547569565609464

> <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]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-5.892503836996641

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.9171041710449925

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6596080651146323

> <JCHEM_PKA_STRONGEST_BASIC>
5.303049060977356

> <JCHEM_POLAR_SURFACE_AREA>
122.44

> <JCHEM_REFRACTIVITY>
84.27260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monophosphothiamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16023

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Monophosphothiamine

> <SYNONYMS>
Monofosfotiamina; Monophosphothiamine; Thiamine monophosphate; Vitamin B1 monophosphate; Vitamin B1 phosphate

$$$$