Mrv0541 11231311082D          

 24 26  0  0  0  0            999 V2000
    3.1021   -1.7443    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    2.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -1.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -1.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518    2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    2.6347    0.0000 O   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 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  5  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01347

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O5S/c17-24(21,22)13-6-4-10(5-7-13)15-14(9-19)23-18-16(15)11-2-1-3-12(20)8-11/h1-8,19-20H,9H2,(H2,17,21,22)

> <INCHI_KEY>
PESVSSPYDIXETJ-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O5S

> <MOLECULAR_WEIGHT>
346.358

> <EXACT_MASS>
346.062342258

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004909201379118897

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48769451452251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(hydroxymethyl)-3-(3-hydroxyphenyl)-1,2-oxazol-4-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.4732090696666664

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.142069683751629

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.40011119231812

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9510379778725094

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
88.2326

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01347

> <NAME>
Valdecoxib metabolite M3

$$$$