Mrv0541 02241204472D          

  8  8  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2456

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
10.531946046451573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.423337747617766

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.783150566955853

> <JCHEM_PKA_STRONGEST_BASIC>
7.460140300263189

> <JCHEM_POLAR_SURFACE_AREA>
72.28

> <JCHEM_REFRACTIVITY>
28.1453

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
muscimol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2456

> <NAME>
Muscimol

> <CAS>
18174-72-6

> <SYNONYMS>
3(2H)-Isoxazolone, 5-(aminomethyl)-, monohydrobromide; 3-Isoxazolol, 5-(aminomethyl)-, monohydrobromide; 3-Isoxazolol, 5-(aminomethyl)-, monohydrobromide (8CI); 5-(Aminomethyl)-3(2H)-isoxazolone; 5-(Aminomethyl)-3(2H)-isoxazolone hydrobromide; 5-(Aminomethyl)-3-isoxazolol hydrobromide; 5-(Aminomethyl)-3-isoxazolol monohydrobromide; 5-Aminomethyl-3-hydroxyisoxazole hydrobromide; 5-Aminomethyl-3-isoxyzole hydrobromide; Agarin; Agarin hydrobromide; Muscimol hydrobromide; Pantherine

> <TYPES>
Organic Compound; Amine; Mycotoxin; Fungal Toxin; Natural Compound

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