RS2
  Mrv0541 02241214082D          

 27 29  0  0  0  0            999 V2000
    3.2193    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -1.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.0828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    2.5345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    3.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08491

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)CC1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)

> <INCHI_KEY>
ARIRIZBKMKMEBD-UHFFFAOYSA-N

> <FORMULA>
C19H21NO6S

> <MOLECULAR_WEIGHT>
391.438

> <EXACT_MASS>
391.108958099

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012773057215292106

> <JCHEM_AVERAGE_POLARIZABILITY>
38.46866542284533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[4-(4-phenoxybenzenesulfonyl)oxan-4-yl]acetamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5602357079999996

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.239594887512883

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.888122142691001

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5657924918251678

> <JCHEM_POLAR_SURFACE_AREA>
101.93

> <JCHEM_REFRACTIVITY>
98.78929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08491

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE

$$$$