427
  Mrv0541 02241213112D          

 18 19  0  0  0  0            999 V2000
    1.1478   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -1.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -2.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070    0.9156    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    1.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7195    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    1.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    2.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -3.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -2.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.2873    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  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  6  0  0  0
 11 18  1  1  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07077

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=PTRUIYBNRUNGLM-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.374555247071687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
235.112821795

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14BN3O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
1.6425999999999998

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
235.047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.653791815270615

> <JCHEM_PKA_STRONGEST_BASIC>
9.436135451501658

> <JCHEM_POLAR_SURFACE_AREA>
100.58999999999999

> <JCHEM_REFRACTIVITY>
69.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07077

> <DRUG_GROUPS>
experimental

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

$$$$