Mrv1909 01272020582D          

 12 13  0  0  0  0            999 V2000
   -1.0428    1.1941    0.0000 C   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
    0.0371    0.4095    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2920    1.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    1.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -0.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919   -1.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    1.4490    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  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  1  1  0  0  0  0
  6 11  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
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
M  CHG  2   3   1  12  -1
M  END
> <DATABASE_ID>
DB13400

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH-]C1=C[N+](=NO1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N4O2/c7-6-5-10(8-12-6)9-1-3-11-4-2-9/h5,7H,1-4H2

> <INCHI_KEY>
FKDHHVKWGRFRTG-UHFFFAOYSA-N

> <FORMULA>
C6H10N4O2

> <MOLECULAR_WEIGHT>
170.172

> <EXACT_MASS>
170.080375578

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9991325059855749

> <JCHEM_AVERAGE_POLARIZABILITY>
16.29036368638228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-2.0596267521384126

> <ALOGPS_LOGS>
-0.86

> <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>
62.61

> <JCHEM_REFRACTIVITY>
60.31730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13400

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Linsidomine

> <SYNONYMS>
Linsidomina; Linsidomine; Linsidominum

> <SALTS>
Linsidomine hydrochloride

$$$$