W35
  Mrv0541 02241214162D          

 23 25  0  0  0  0            999 V2000
   -4.2513    0.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033    0.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264    2.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -0.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.0301    0.0000 O   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  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08720

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(CCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3

> <INCHI_KEY>
IWZDYGHUSXWPPM-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O3

> <MOLECULAR_WEIGHT>
314.3789

> <EXACT_MASS>
314.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009800368137517215

> <JCHEM_AVERAGE_POLARIZABILITY>
36.292011864516475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.2576470329999996

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.99167352934922

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
89.03580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole

$$$$