HWG
  Mrv0541 02241213442D          

 29 31  0  0  0  0            999 V2000
    1.7584   -2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    2.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    0.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -0.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    0.1476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -1.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    1.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    0.5601    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
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07929

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=C(C)C2=C(OCCO2)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)

> <INCHI_KEY>
JGJACZABNQGPMT-UHFFFAOYSA-N

> <FORMULA>
C23H28N2O4

> <MOLECULAR_WEIGHT>
396.4794

> <EXACT_MASS>
396.204907394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009929660652682418

> <JCHEM_AVERAGE_POLARIZABILITY>
43.436677137939725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.419643586666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.00263410618768

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1120979782227867

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
113.45609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07929

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE

$$$$