HBO
  Mrv0541 02231216012D          

 16 17  0  0  0  0            999 V2000
   -2.2551    0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    0.2443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6027   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -0.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -1.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  1  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02185

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)OC2=C(C=CC(OC)=C2)N(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1

> <INCHI_KEY>
GDNZNIJPBQATCZ-SECBINFHSA-N

> <FORMULA>
C9H9NO5

> <MOLECULAR_WEIGHT>
211.1715

> <EXACT_MASS>
211.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12448624636712877

> <JCHEM_AVERAGE_POLARIZABILITY>
19.332677216449557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.054588736666666964

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.798586639240538

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.847779965290949

> <JCHEM_PKA_STRONGEST_BASIC>
-4.649065621954125

> <JCHEM_POLAR_SURFACE_AREA>
79.23

> <JCHEM_REFRACTIVITY>
48.47050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02185

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01700

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One

$$$$