ZYU
  Mrv0541 02241214192D          

 15 17  0  0  0  0            999 V2000
   -0.6089    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.8111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -2.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -0.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -1.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.4264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08780

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CN(CCO1)C1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)

> <INCHI_KEY>
MEOMXKNIFWDDGZ-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O

> <MOLECULAR_WEIGHT>
205.2165

> <EXACT_MASS>
205.096359999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00547097930196766

> <JCHEM_AVERAGE_POLARIZABILITY>
20.333147227113663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(morpholin-4-yl)-9H-purine

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.187456631

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.836330145752235

> <JCHEM_PKA_STRONGEST_BASIC>
3.8500950920896058

> <JCHEM_POLAR_SURFACE_AREA>
66.93

> <JCHEM_REFRACTIVITY>
55.40199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08780

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-MORPHOLIN-4-YL-9H-PURINE

$$$$