Mrv1533004251517072D          

 18 19  0  0  0  0            999 V2000
   -1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -4.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -6.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -5.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -5.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -5.8668    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  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  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
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13216

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCC1=NC(=NO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3

> <INCHI_KEY>
IDCHQQSVJAAUQQ-UHFFFAOYSA-N

> <FORMULA>
C14H19N3O

> <MOLECULAR_WEIGHT>
245.326

> <EXACT_MASS>
245.152812244

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.587068626528197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.137691262333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.964358890385347

> <JCHEM_POLAR_SURFACE_AREA>
42.160000000000004

> <JCHEM_REFRACTIVITY>
84.15150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bredon

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13216

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxolamine

> <SYNONYMS>
Oxolamina; Oxolamine; Oxolaminum

> <SALTS>
Oxolamine citrate; Oxolamine phosphate

$$$$