Mrv1572004221604552D          

 15 14  0  0  0  0            999 V2000
    2.5263    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266    0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -0.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -0.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -0.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031    0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018527

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.Cl.CCN1CCC2=C(CC1)OC(=N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O.2ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;;/h2-6H2,1H3,(H2,10,11);2*1H

> <INCHI_KEY>
HBLPYIOKPJVFQW-UHFFFAOYSA-N

> <FORMULA>
C9H17Cl2N3O

> <MOLECULAR_WEIGHT>
254.16

> <EXACT_MASS>
253.0748676

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.11938382029783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-2H,3H,4H,5H,6H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-imine dihydrochloride

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.4166676858340005

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.514200703837021

> <JCHEM_PKA_STRONGEST_BASIC>
8.708617524259756

> <JCHEM_POLAR_SURFACE_AREA>
48.35000000000001

> <JCHEM_REFRACTIVITY>
63.806200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-3H,4H,5H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-imine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Azepexole hydrochloride

> <CAS>
36067-72-8

$$$$