68707
  -OEChem-10051721593D

 34 34  0     1  0  0  0  0  0999 V2000
   -3.6544    2.2621    0.1531 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.3176   -0.4220 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097   -1.8071   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256   -2.4002   -0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -0.7102    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    1.1374   -1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.1894    0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    1.1866    0.6332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0605   -0.3137    0.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7281    0.8668   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    1.6414   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    0.7649    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -1.6139   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    0.0677    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    0.2629   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -0.6696   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592   -1.8031    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.2465    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -0.3425    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.8569    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    2.6839    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.6133   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416    1.0406    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707    0.7472   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.8116    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -0.2781    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -0.9237   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.1456    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1035   -2.6562   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    0.2894    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123   -0.7782   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -1.7183    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -1.8019    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -2.7682    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08939

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IKOCLISPVJZJEA-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$