Mrv0541 11231311002D          

 22 24  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
    3.5146    2.8251    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
    2.3652   -1.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -2.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -1.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  2  0  0  0  0
  1 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01341

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO4S/c1-11-15(12-7-9-14(10-8-12)22(18,19)20)16(17-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,20)

> <INCHI_KEY>
LLWOSCPRJRUVST-UHFFFAOYSA-N

> <FORMULA>
C16H13NO4S

> <MOLECULAR_WEIGHT>
315.344

> <EXACT_MASS>
315.056528599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999997336054705

> <JCHEM_AVERAGE_POLARIZABILITY>
31.42343693853904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.4018490910912973

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.894655663591658

> <JCHEM_PKA_STRONGEST_BASIC>
0.4259581596611204

> <JCHEM_POLAR_SURFACE_AREA>
80.4

> <JCHEM_REFRACTIVITY>
83.1726

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01341

> <NAME>
Valdecoxib metabolite M8

> <UNII>
Y69WDQ5EHC

$$$$