KHP
  Mrv0541 02231216462D          

 23 24  0  0  0  0            999 V2000
   -0.9051    2.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.7586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4768    1.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    0.4890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6032    0.4890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0881   -0.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    1.2737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6427    1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -2.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -3.1931    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1506   -3.8605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4560   -3.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    2.0237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    1.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  5 21  1  6  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  8  9  1  1  0  0  0
  8 23  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_ID>
DB03196

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CO)O[C@@]([H])(OC2=CC=C(C=C2)[N+]([O-])=O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1

> <INCHI_KEY>
DUYYBTBDYZXISX-UKKRHICBSA-N

> <FORMULA>
C11H13NO7

> <MOLECULAR_WEIGHT>
271.2234

> <EXACT_MASS>
271.069201775

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.632991574503017e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.74547983294149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.028068467666666482

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.82589226037138

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.264793037135384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811523888938494

> <JCHEM_POLAR_SURFACE_AREA>
122.29000000000002

> <JCHEM_REFRACTIVITY>
60.54130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03196

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01972

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Nitrophenyl-Ara

$$$$