5219
  -OEChem-01272015583D

 22 23  0     0  0  0  0  0  0999 V2000
   -3.5618   -0.1343   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    1.0331   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -0.0179    0.2645 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    0.1226    0.1113 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3320    1.3661   -0.2480 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.9479    0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    1.1959    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -1.1780   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.9753    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -1.3275    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -0.8061    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -0.2815    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    1.4752   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    2.0347    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -2.1059   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -1.0556   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    0.8062    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106    1.8593    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -2.1454   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -1.5617    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -1.8458    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -0.3266   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_ID>
DB13400

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FKDHHVKWGRFRTG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$