GVI
  Mrv0541 02241213412D          

 18 20  0  0  0  0            999 V2000
   -0.6271    0.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -0.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    4.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    0.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -0.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    4.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    5.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  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
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07854

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1=CC=C(C=C1)C1=NC=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)

> <INCHI_KEY>
VRGSDHJXBVCQEL-UHFFFAOYSA-N

> <FORMULA>
C13H13N5

> <MOLECULAR_WEIGHT>
239.2758

> <EXACT_MASS>
239.117095441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8306413237959822

> <JCHEM_AVERAGE_POLARIZABILITY>
25.985167935593697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({[4-(9H-purin-6-yl)phenyl]methyl})amine

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.0486980010030549

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.263958263825513

> <JCHEM_PKA_STRONGEST_BASIC>
9.183091884007105

> <JCHEM_POLAR_SURFACE_AREA>
66.49

> <JCHEM_REFRACTIVITY>
69.5976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07854

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE

$$$$