0MO
  Mrv0541 02241213012D          

 21 22  0  0  0  0            999 V2000
    3.7234   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -2.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -1.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -2.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3249   -1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 20  1  0  0  0  0
 11 10  2  0  0  0  0
 11 13  1  0  0  0  0
 12  6  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17  5  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 18  2  1  0  0  0  0
 19  8  2  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06842

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2=CC(OCCCC)=C(OC)C=C2)CNC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1

> <INCHI_KEY>
PDMUULPVBYQBBK-GFCCVEGCSA-N

> <FORMULA>
C15H22N2O3

> <MOLECULAR_WEIGHT>
278.3468

> <EXACT_MASS>
278.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.4970415732560577e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
30.838915545896874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.9934512020000006

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.34652593263688

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2469734018721197

> <JCHEM_POLAR_SURFACE_AREA>
59.589999999999996

> <JCHEM_REFRACTIVITY>
76.80480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06842

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one

$$$$