W33
  Mrv0541 02241214162D          

 24 26  0  0  0  0            999 V2000
   -4.0682    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    0.7059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   -1.2217    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -0.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -2.0422    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
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08719

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(CCCCCOC2=CC=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3

> <INCHI_KEY>
FCSKOFQQCWLGMV-UHFFFAOYSA-N

> <FORMULA>
C18H21ClN2O3

> <MOLECULAR_WEIGHT>
348.824

> <EXACT_MASS>
348.124070255

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001947525303840039

> <JCHEM_AVERAGE_POLARIZABILITY>
38.421093977418316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.8616917093333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2897960629510017

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
93.8406

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE

$$$$