Mrv0541 02231216042D          

 25 26  0  0  0  0            999 V2000
    1.1240   -4.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -3.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -3.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -3.4819    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -3.0694    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3196   -4.1964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4946   -2.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -2.6614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -3.2044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769   -3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -2.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -2.0420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -1.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -1.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.0466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.1359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -1.1058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  CHG  3   8  -1   9  -1  13   1
M  END
> <DATABASE_ID>
DB02254

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1

> <INCHI_KEY>
ZIBIECXVPMYJCV-UHFFFAOYSA-M

> <FORMULA>
C12H13F3N4O4PS

> <MOLECULAR_WEIGHT>
397.29

> <EXACT_MASS>
397.034721741

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.805960786476946

> <JCHEM_AVERAGE_POLARIZABILITY>
32.288951762051994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-2.8106282220232366

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.682569520370449

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4054501897518261

> <JCHEM_PKA_STRONGEST_BASIC>
2.0133433593520613

> <JCHEM_POLAR_SURFACE_AREA>
128.1

> <JCHEM_REFRACTIVITY>
83.03940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02254

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01504

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trifluoro-thiamin phosphate

$$$$