W43
  Mrv0541 02241214162D          

 28 30  0  0  0  0            999 V2000
   -5.5396    0.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916    0.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    0.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -1.1551    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -0.8195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.4326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9139   -1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -1.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 28  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08722

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1

> <INCHI_KEY>
WOJFAPUTPSWFLJ-INIZCTEOSA-N

> <FORMULA>
C21H27ClN2O3

> <MOLECULAR_WEIGHT>
390.904

> <EXACT_MASS>
390.171020447

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011433556371887068

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71130346147231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.167404064000001

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0588997106289613

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
107.4614

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08722

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole

$$$$