BPG
  Mrv0541 02231216142D          

 22 24  0  0  0  0            999 V2000
   -3.8205   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350   -0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -0.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    0.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -1.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02495

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCCCN1C=NC2=C1N=C(NC1=CC=CC=C1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)

> <INCHI_KEY>
JHBXNPBKSPYOFT-UHFFFAOYSA-N

> <FORMULA>
C15H17N5O2

> <MOLECULAR_WEIGHT>
299.3278

> <EXACT_MASS>
299.138224813

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003682746801894673

> <JCHEM_AVERAGE_POLARIZABILITY>
31.227765086522044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(4-hydroxybutyl)-2-(phenylamino)-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.1487072539999994

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.972022875212751

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.432192401334481

> <JCHEM_PKA_STRONGEST_BASIC>
0.47747408526207197

> <JCHEM_POLAR_SURFACE_AREA>
91.54

> <JCHEM_REFRACTIVITY>
85.05680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02495

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(4-hydroxybutyl)-N2-phenylguanine

> <SYNONYMS>
HBPG

$$$$