Mrv1572010291514072D          

 19 20  0  0  0  0            999 V2000
   -1.2519    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -0.3798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -1.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.7909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -2.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -0.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  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
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09284

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCN1C(=N)ON=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3

> <INCHI_KEY>
MGSPDRWOUCPKNZ-UHFFFAOYSA-N

> <FORMULA>
C14H20N4O

> <MOLECULAR_WEIGHT>
260.341

> <EXACT_MASS>
260.16371128

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.811473872985633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.779607969666666

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.168146153033666

> <JCHEM_POLAR_SURFACE_AREA>
51.92

> <JCHEM_REFRACTIVITY>
87.16930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imolamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09284

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Imolamine

> <SYNONYMS>
3-Phenyl-4-diethylaminoethyl-5-imino-1,2,4-oxadiazol; Imolamina; Imolamine; Imolaminum

> <SALTS>
Imolamine hydrochloride

$$$$