M08
  Mrv0541 02241213542D          

 25 27  0  0  0  0            999 V2000
   -2.5098   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -1.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    1.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    0.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5934    1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    1.1589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8309    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    2.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.4444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6559    0.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -0.2701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8309   -0.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -0.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1809   -0.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    1.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    0.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -0.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  6  0  0  0
 11 10  1  0  0  0  0
 11  8  1  0  0  0  0
 13 14  1  6  0  0  0
 13 12  1  0  0  0  0
 13 22  1  1  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 23  1  6  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  1  0  0  0
 18 19  1  6  0  0  0
 20 11  1  0  0  0  0
 20 25  1  6  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08151

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]2(CC(=NO2)C2=CC=CC=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
YLTDNVVQKRHCJP-RKQHYHRCSA-N

> <FORMULA>
C14H17NO6

> <MOLECULAR_WEIGHT>
295.2879

> <EXACT_MASS>
295.105587281

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6711026067317528e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.44063065350311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.32297957700000024

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.148403181537567

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.047232280472583

> <JCHEM_PKA_STRONGEST_BASIC>
2.425119181850672

> <JCHEM_POLAR_SURFACE_AREA>
111.74000000000001

> <JCHEM_REFRACTIVITY>
70.67480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08151

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol

$$$$