119828
  -OEChem-10051721203D

 44 46  0     0  0  0  0  0  0999 V2000
   -3.7238   -1.3807    0.4065 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -2.0292   -0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -2.0609    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -1.8566   -0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    0.8996   -1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    0.2867    0.5775 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040   -0.6474   -0.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.2791   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -1.3044    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.3511    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -0.2216   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -2.3935   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -1.2155   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -1.4170    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -1.2384   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -1.4413    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    1.1844    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -3.8344   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    1.7604    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    1.9626   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    1.2146   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    2.6423   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.1222    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    3.3247   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    3.9046    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776    3.3690    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.1254   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -1.4848    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -1.1629   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -1.5214    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    0.6369    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -4.4117   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -4.1933    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -4.0448   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    1.1641    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    1.5255   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    2.6646    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    3.1364   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    3.5734    2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    3.9337   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    4.9649    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427    3.3628   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358    4.4097    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    2.8921    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  5 21  2  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 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>
DB08439

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)

> <INCHI_KEY>
TZRHLKRLEZJVIJ-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O4S

> <MOLECULAR_WEIGHT>
370.422

> <EXACT_MASS>
370.098727764

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982594289238161

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00432397564698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.512828510666668

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.241448389566266

> <JCHEM_PKA_STRONGEST_BASIC>
0.41752521790410413

> <JCHEM_POLAR_SURFACE_AREA>
89.27

> <JCHEM_REFRACTIVITY>
98.9008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$