Mrv0541 11161311252D          

 24 26  0  0  0  0            999 V2000
    4.6712   -2.2060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    1.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6712    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6712   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    2.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    0.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    1.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    2.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  6  0  0  0
  4 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
  4 21  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01293

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(COC(=O)[C@]1([H])C1=CC=CC=C1)C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1

> <INCHI_KEY>
PHCFUFKRCHEUTJ-HZPDHXFCSA-N

> <FORMULA>
C17H16O4S

> <MOLECULAR_WEIGHT>
316.372

> <EXACT_MASS>
316.07692969

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.335192142849407e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47891027329582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S)-4-(4-methanesulfonylphenyl)-3-phenyloxolan-2-one

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.1654268979999998

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.19824020839589

> <JCHEM_PKA_STRONGEST_BASIC>
-7.134443456839419

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
83.54780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01293

> <NAME>
trans-Dihydrorofecoxib

> <UNII>
IU92DC6Q4C

$$$$