Mrv0541 10071310452D          

 10 11  0  0  0  0            999 V2000
    6.8474   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6724   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274   -9.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600   -8.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926   -9.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850  -10.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -8.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336   -9.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885  -10.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955  -10.5544    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  5  7  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
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06554

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NOC2=C1CCNC2

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)

> <INCHI_KEY>
ZXRVKCBLGJOCEE-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2

> <MOLECULAR_WEIGHT>
140.1399

> <EXACT_MASS>
140.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008828026868027417

> <JCHEM_AVERAGE_POLARIZABILITY>
13.30767448699431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H,3H,4H,5H,6H,7H-[1,2]oxazolo[5,4-c]pyridin-3-one

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-2.041288802912219

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.117348788821575

> <JCHEM_PKA_STRONGEST_BASIC>
8.85388580553176

> <JCHEM_POLAR_SURFACE_AREA>
50.36

> <JCHEM_REFRACTIVITY>
35.4973

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06554

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gaboxadol

> <SYNONYMS>
4,5,6,7-tetrahydroisoxazolo(5,4-c)pyridin-3-ol; Gaboxadol; THIP

$$$$