SBP
  Mrv0541 02231216432D          

 13 13  0  0  0  0            999 V2000
   -1.9781    0.2483    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -0.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    0.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    0.6608    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3091   -0.5767    0.0000 N   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
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
DB03129

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])NCCCOB1OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/p+1

> <INCHI_KEY>
InChIKey=QHANCKHXGBJANE-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.56757005064917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
188.120646827

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H15BN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino({[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino})methylidene]azanium

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
0.9905000000000005

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
188.013

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.167424307829858

> <JCHEM_POLAR_SURFACE_AREA>
91.33

> <JCHEM_REFRACTIVITY>
53.5015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino({[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino})methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[3-(1,3,2-Dioxaborolan-2-Yloxy)Propyl]Guanidine

$$$$