Mrv0541 07221312522D          

 19 20  0  0  0  0            999 V2000
   -0.4046    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9441   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9441   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2296   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5151   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5151   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  6  0  0  0
 10 18  1  1  0  0  0
  9 19  1  6  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DBMET00994

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/t6-,7-,8+,9-,11-/m1/s1

> <INCHI_KEY>
KITHDEVLYXWSPB-ZBGLXGBJSA-O

> <FORMULA>
C11H14NO7

> <MOLECULAR_WEIGHT>
272.2314

> <EXACT_MASS>
272.077026807

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.774162657121938e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
24.88750788889145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}pyridin-1-ium

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-3.7486395778050787

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.081755142336448

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6699306885256258

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916867817932375

> <JCHEM_POLAR_SURFACE_AREA>
120.33000000000001

> <JCHEM_REFRACTIVITY>
60.346900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00994

> <NAME>
Pyridine N-oxide glucuronide

$$$$