76098
  -OEChem-10051721273D

 26 28  0     0  0  0  0  0  0999 V2000
    4.0001    0.3489    0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.1965    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.7182   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -1.8651    0.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    1.0690   -0.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -1.3017    0.1437 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -1.1696   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    0.7466    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.4471   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    1.3666    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.5666    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    0.3644   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -0.0151   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    2.0940   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -2.1460    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -1.7181   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -1.8913    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    0.1949    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    1.5455    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485   -1.1760   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.1902   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    2.0153   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.9798    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    2.3341   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    3.1246   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -3.1919    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08780

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MEOMXKNIFWDDGZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$