Mrv1909 12041923162D          

  8  8  0  0  0  0            999 V2000
   -0.0835   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -0.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   -0.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12458

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC(=O)NO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)

> <INCHI_KEY>
ZJQHPWUVQPJPQT-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O2

> <MOLECULAR_WEIGHT>
114.1026

> <EXACT_MASS>
114.042927446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.395935530708153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(aminomethyl)-2,3-dihydro-1,2-oxazol-3-one

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-2.212104713046448

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.860723678152463

> <JCHEM_PKA_STRONGEST_BASIC>
8.965556056467365

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
28.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12458

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Muscimol

> <SYNONYMS>
5-(aminomethyl)-3(2H)-isoxazolone

> <SALTS>
Muscimol hydrobromide

$$$$