Mrv0541 02231216522D          

 16 18  0  0  1  0            999 V2000
    4.0716    1.5745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    2.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    2.1727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7286    2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    2.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    0.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.8217    0.0000 N   0  0  0  0  0  0  0  0  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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03332

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N3[C@@H](COC3=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1

> <INCHI_KEY>
XAZOBOCYEGBXHD-GSVOUGTGSA-N

> <FORMULA>
C8H9N5O3

> <MOLECULAR_WEIGHT>
223.1888

> <EXACT_MASS>
223.070539179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1418985468316484

> <JCHEM_AVERAGE_POLARIZABILITY>
20.003190113473636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR)-3-amino-1H,2H,5H,6H,6aH,7H,9H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.3595560409999998

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.163885175067243

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.781560653765075

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46178717267764

> <JCHEM_POLAR_SURFACE_AREA>
109.04999999999998

> <JCHEM_REFRACTIVITY>
61.18030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03332

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-Cyclic-Tetrahydropteridine

$$$$