Mrv1652312081619462D          

 20 20  0  0  0  0            999 V2000
   -3.2988   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -0.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -2.0407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    1.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585    0.0000    0.0000 Cl  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001282

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O.ClH/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;1H

> <INCHI_KEY>
OMMBWIJMWMSGBX-UHFFFAOYSA-N

> <FORMULA>
C14H21ClN4O

> <MOLECULAR_WEIGHT>
296.8

> <EXACT_MASS>
296.140389

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.898593402328956

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001282

> <NAME>
Imolamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09284

> <DRUG_NAME>
Imolamine

> <CAS_NUMBER>
15823-89-9

> <UNII>
YJ3KV70R41

$$$$