Mrv0541 05261413592D          

 17 17  0  0  0  0            999 V2000
   -0.5661    5.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    6.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    6.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    5.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    4.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    5.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    5.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    6.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    5.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    5.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    6.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    6.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611    4.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    6.0581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    4.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08939

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)CSCCC1NC(CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)

> <INCHI_KEY>
IKOCLISPVJZJEA-UHFFFAOYSA-N

> <FORMULA>
C10H17NO4S2

> <MOLECULAR_WEIGHT>
279.376

> <EXACT_MASS>
279.059899417

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.019420808749050833

> <JCHEM_AVERAGE_POLARIZABILITY>
29.233898514547054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(2-ethoxy-2-oxoethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.4994880623654199

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7416463375676194

> <JCHEM_PKA_STRONGEST_BASIC>
7.406678547615629

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
67.8324

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08939

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Letosteine

> <SYNONYMS>
letosteina; Letosteine

$$$$