RS1
  Mrv0541 02241214082D          

 28 30  0  0  0  0            999 V2000
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    3.9292   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    0.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    1.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -0.2481    0.0000 Cl  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
  2 28  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  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08490

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)C1(CS(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)CCOCC1

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

> <INCHI_KEY>
ROSNVSQTEGHUKU-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>
-0.014763119558471708

> <JCHEM_AVERAGE_POLARIZABILITY>
41.111263929497426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(4-chlorophenoxy)benzenesulfonyl]methyl}-N-hydroxyoxane-4-carboxamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2514313883333323

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.91531907075402

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.824362526384691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.566022972087861

> <JCHEM_POLAR_SURFACE_AREA>
101.93000000000002

> <JCHEM_REFRACTIVITY>
104.01979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08490

> <SECONDARY_ACCESSION_NUMBERS>
DB12372

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
CTS-1027

> <SYNONYMS>
2H-PYRAN-4-CARBOXAMIDE, 4-(((4-(4-CHLOROPHENOXY)PHENYL)SULFONYL)METHYL)TETRAHYDRO-N-HYDROXY-; 4-(((4-(4-CHLOROPHENOXY)PHENYL)SULFONYL)-METHYL) TETRAHYDRO-N-HYDROXY-2H-PYRAN-4-CARBOXAMIDE; 4-(4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL )-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE; 4-(4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL)-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE; 4-[[[4-(4-Chlorophenoxy)phenyl]sulfonyl]-methyl] tetrahydro-N-hydroxy-2H-pyran-4-carboxamide

$$$$