CX6
  Mrv0541 02241213312D          

 19 22  0  0  0  0            999 V2000
    0.8284    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429    0.5045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3275    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    1.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07598

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCN1C(=O)C1=C(O2)C=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1

> <INCHI_KEY>
RQEPVMAYUINZRE-GFCCVEGCSA-N

> <FORMULA>
C13H13NO4

> <MOLECULAR_WEIGHT>
247.2466

> <EXACT_MASS>
247.084457909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.2218492761157076e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.241335286955323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),2,8-trien-17-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.9581486289999999

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3727543359234757

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
62.77040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07598

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE

$$$$