M3C
  Mrv0541 02241213542D          

 15 15  0  0  0  0            999 V2000
    0.2329    1.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    0.3230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4816   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.0895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    0.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -0.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -1.3225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    0.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08160

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CCSC)C(O)(O)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1

> <INCHI_KEY>
NPPGNJAWTLSRQG-LURJTMIESA-N

> <FORMULA>
C8H14N2O2S2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.049669082

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957442923872736

> <JCHEM_AVERAGE_POLARIZABILITY>
23.557767048910698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.0809183826725801

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.627980542760334

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.058940218906073

> <JCHEM_PKA_STRONGEST_BASIC>
9.840872581629256

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
58.15429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08160

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL

$$$$