Mrv1652306231722492D          

 21 22  0  0  0  0            999 V2000
   -2.6871    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -1.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -2.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -1.9669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -3.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -4.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -5.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13819

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C1=NOC(CCN(CC)CC)=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3

> <INCHI_KEY>
OLTAWOVKGWWERU-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O

> <MOLECULAR_WEIGHT>
287.407

> <EXACT_MASS>
287.199762437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.229911943895175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl({2-[3-(1-phenylpropyl)-1,2,4-oxadiazol-5-yl]ethyl})amine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.057369736000001

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.96939585220881

> <JCHEM_POLAR_SURFACE_AREA>
42.160000000000004

> <JCHEM_REFRACTIVITY>
87.2622

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toness

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13819

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Proxazole

> <SYNONYMS>
Proxazole

$$$$