Mrv0541 11231311102D          

 23 25  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
    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
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01349

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C(=NO1)C1=CC(O)=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O4S/c1-10-15(11-5-7-14(8-6-11)23(17,20)21)16(18-22-10)12-3-2-4-13(19)9-12/h2-9,19H,1H3,(H2,17,20,21)

> <INCHI_KEY>
IAVWHASLRCBDDK-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O4S

> <MOLECULAR_WEIGHT>
330.358

> <EXACT_MASS>
330.067427636

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004758307470202025

> <JCHEM_AVERAGE_POLARIZABILITY>
32.58452626212521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.520119036333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.168082578563137

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.409096215291829

> <JCHEM_PKA_STRONGEST_BASIC>
0.3529026684656776

> <JCHEM_POLAR_SURFACE_AREA>
106.42

> <JCHEM_REFRACTIVITY>
86.6889

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01349

> <NAME>
Valdecoxib metabolite M9

> <UNII>
LQM255TK1N

$$$$