3830
  -OEChem-10061700133D

 25 27  0     0  0  0  0  0  0999 V2000
    3.2008    0.5289    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.1078   -0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    1.8025   -0.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -1.7940    0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    1.1333   -0.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -1.2463    0.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -1.0447   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    0.4419   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -0.4920   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -0.3575   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368    0.0500    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -0.4631   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    2.1700   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    0.4436   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -2.0867    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    1.0220    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -1.7484   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -1.6294    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    0.8826   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    2.4271   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909   -1.1009   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    3.2040   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.6498   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -3.1402    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955    1.7615    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11336

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(NC1=NC=NC2=C1NC=N2)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)

> <INCHI_KEY>
QANMHLXAZMSUEX-UHFFFAOYSA-N

> <FORMULA>
C10H9N5O

> <MOLECULAR_WEIGHT>
215.2114

> <EXACT_MASS>
215.080709935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001744924341247449

> <JCHEM_AVERAGE_POLARIZABILITY>
21.33391348293481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(furan-2-yl)methyl]-7H-purin-6-amine

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.512953612

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.85325064896594

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.203016543304685

> <JCHEM_PKA_STRONGEST_BASIC>
3.4315807550081607

> <JCHEM_POLAR_SURFACE_AREA>
79.63

> <JCHEM_REFRACTIVITY>
60.71640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$