CBP
  Mrv0541 02231215552D          

 28 30  0  0  0  0            999 V2000
   -3.7455   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -1.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -0.4339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    0.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    2.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    2.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.5210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02049

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)

> <INCHI_KEY>
QOPFTBAEAJQKSY-UHFFFAOYSA-N

> <FORMULA>
C19H20ClNO6S

> <MOLECULAR_WEIGHT>
425.883

> <EXACT_MASS>
425.069985774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012773057215324783

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74976067352652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(4-chlorophenoxy)benzenesulfonyl]oxan-4-yl}-N-hydroxyacetamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.164280384333332

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.23959488751288

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.888122142691003

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5662784400477925

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
103.59410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02049

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00849

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide

$$$$