10429242
  -OEChem-10051722333D

 44 46  0     1  0  0  0  0  0999 V2000
    5.8603   -1.0465    0.2165 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -1.4682    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347    2.8009    0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -1.1773    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -2.5410   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817    0.9213    0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838    0.6694    0.4798 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210    0.6146    0.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1075    0.7921   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    0.1881   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734    1.5832    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    0.9663    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -1.1355   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.9222    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5007   -0.4486    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    0.4078    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -1.6939   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -0.5892    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8815    0.7727    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1320    1.5771    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -0.6199    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -1.3485    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9055   -0.5754   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201   -1.3018   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561    1.3429    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4427    2.2315   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    0.7709    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    1.8610   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706    0.3880   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    2.0007    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -1.7450   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471    1.4446   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    1.0339    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -2.7296   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    0.2116   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -0.1843    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9763    0.9432    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0566    2.3532    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8407   -1.0693   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351   -2.3523   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    2.3909    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5689    1.4792   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3679    2.8124   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372    2.9075   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5 22  2  0  0  0  0
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  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7 21  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
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 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11721

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CN=C(C=C1)C(=O)COC1=CC=C(CC2SC(=O)NC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)

> <INCHI_KEY>
IRNJSRAGRIZIHD-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O4S

> <MOLECULAR_WEIGHT>
370.422

> <EXACT_MASS>
370.098727764

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7087782009267855

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30938806195335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.1480454050000004

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.674017107913476

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613650300398433

> <JCHEM_PKA_STRONGEST_BASIC>
2.7811290367510986

> <JCHEM_POLAR_SURFACE_AREA>
85.36000000000001

> <JCHEM_REFRACTIVITY>
98.1307

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$