Mrv0541 05031423572D          

 19 20  0  0  1  0            999 V2000
    3.2917    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    0.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  1  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  6  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4 16  1  6  0  0  0
  5 17  1  6  0  0  0
  6 18  1  1  0  0  0
  7 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03539

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]2([H])N=C(O[C@@]2([H])[C@]1([H])CO)N=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
YJMIXNAZGREWGZ-GKHCUFPYSA-N

> <FORMULA>
C8H12N2O4

> <MOLECULAR_WEIGHT>
200.1919

> <EXACT_MASS>
200.079706882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.49034052705019e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
18.910323738942466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-2.149448662

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.59274971201227

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.121336012637249

> <JCHEM_PKA_STRONGEST_BASIC>
2.6600722487713844

> <JCHEM_POLAR_SURFACE_AREA>
94.64000000000001

> <JCHEM_REFRACTIVITY>
44.9534

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03539

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose

$$$$