W71
  Mrv0541 02241214172D          

 25 27  0  0  0  0            999 V2000
   -4.9502    0.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023    0.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -0.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -2.0564    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  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 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08726

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(CCCCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3

> <INCHI_KEY>
FKLJPTJMIBLJAV-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O3

> <MOLECULAR_WEIGHT>
342.432

> <EXACT_MASS>
342.194342708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000980036911672627

> <JCHEM_AVERAGE_POLARIZABILITY>
40.534424218148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.146784363

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.991673573090658

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
98.23780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole

$$$$