Mrv1909 01272021012D          

 13 13  0  0  0  0            999 V2000
    1.4406    1.0967    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0371    0.4094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2920    1.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    1.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -0.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -1.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  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
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  2  9  1  0  0  0  0
  6 13  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DBSALT002925

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].NC1=C[N+](=NO1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N4O2.ClH/c7-6-5-10(8-12-6)9-1-3-11-4-2-9;/h5H,1-4,7H2;1H/q+1;/p-1

> <INCHI_KEY>
ZRFWHHCXSSACAW-UHFFFAOYSA-M

> <FORMULA>
C6H11ClN4O2

> <MOLECULAR_WEIGHT>
206.63

> <EXACT_MASS>
206.0570533

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9991325059855749

> <JCHEM_AVERAGE_POLARIZABILITY>
16.68136965790181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-3-(morpholin-4-yl)-1,2,3lambda5-oxadiazol-3-ylium chloride

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-2.0596267521384126

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.061356545380043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9443522052969096

> <JCHEM_POLAR_SURFACE_AREA>
68.39999999999999

> <JCHEM_REFRACTIVITY>
63.036800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002925

> <NAME>
Linsidomine hydrochloride

> <DRUG_DRUGBANK_ID>
DB13400

> <DRUG_NAME>
Linsidomine

> <CAS_NUMBER>
16142-27-1

> <UNII>
Y0054U597M

$$$$