3025803
  -OEChem-10051720463D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.1981   -1.9915   -0.2502 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -1.4916    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    1.1541    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403   -1.9939   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8975   -0.3520   -0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    0.4895    0.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558   -0.3987   -0.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    0.0427    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -0.5467    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -0.9158    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618    0.7808    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -0.3382    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.3702   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    1.7392   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -0.2260   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    0.4148    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -1.5834   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402   -2.5886   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    2.2513   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.7828    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    0.1905   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -3.0729   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    2.3524    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386    2.0799   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    1.5479    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -0.6967   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -1.9531    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.1354   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    2.7882   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -2.3484   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -3.3946    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -2.2931   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    2.2970   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430    3.1846    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    2.4167    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -3.9237   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486   -2.2706   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894   -3.3733    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    3.4211    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895    2.9107   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    2.0273    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935    1.1429   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548    1.9891    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175   -2.5833   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
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  3 19  1  0  0  0  0
  4 26  1  0  0  0  0
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 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05298

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C(OCC)C=C(C=C1)C1=NC(=CS1)C1=NC(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)

> <INCHI_KEY>
XDBHURGONHZNJF-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O4S

> <MOLECULAR_WEIGHT>
370.422

> <EXACT_MASS>
370.098727764

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999646091453758

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8577417292014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.299769043666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7994633563352036

> <JCHEM_PKA_STRONGEST_BASIC>
4.174267522728635

> <JCHEM_POLAR_SURFACE_AREA>
81.54

> <JCHEM_REFRACTIVITY>
107.91109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$