HDB
  Mrv0541 02241213432D          

 19 20  0  0  0  0            999 V2000
    0.6419   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    1.0410    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -2.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -2.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    1.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    1.8256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2254    2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  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  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 19  1  1  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07887

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CO)COB(O1)C1=CC=C(CNC(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=IIZOWFNBOXPJES-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.362775524474607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
249.128471859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16BN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
1.5941999999999998

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
249.074

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.654448106346166

> <JCHEM_PKA_STRONGEST_BASIC>
11.834509533116087

> <JCHEM_POLAR_SURFACE_AREA>
100.59

> <JCHEM_REFRACTIVITY>
72.74959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE

$$$$