667
  Mrv0541 02231216062D          

 21 23  0  0  0  0            999 V2000
    3.0409   -0.4801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -0.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    0.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -2.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -1.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    1.1136    0.0000 C   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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02292

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)OC1=CC=C2C3=C(CCCCC3)C(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)

> <INCHI_KEY>
DSLPMJSGSBLWRE-UHFFFAOYSA-N

> <FORMULA>
C14H15NO5S

> <MOLECULAR_WEIGHT>
309.338

> <EXACT_MASS>
309.067093285

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002247609940605095

> <JCHEM_AVERAGE_POLARIZABILITY>
30.666636676571287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-oxo-6H,7H,8H,9H,10H,11H-cyclohepta[c]chromen-3-yl sulfamate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.9945301869999998

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.648181432368675

> <JCHEM_PKA_STRONGEST_BASIC>
-5.964509624413918

> <JCHEM_POLAR_SURFACE_AREA>
95.69000000000001

> <JCHEM_REFRACTIVITY>
75.6966

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02292

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00273; DB12437

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Irosustat

> <SYNONYMS>
6-Oxo-8,9,10,11-Tetrahydro-7h-Cyclohepta[C][1]Benzopyran-3-O-Sulfamate; Irosustat

$$$$