Mrv1909 12231902282D          

 22 23  0  0  0  0            999 V2000
    1.1547    1.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    1.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -2.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -3.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -3.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    2.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0747    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    3.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -3.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    1.3855    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -4.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -3.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -4.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -3.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07887

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=NCC1=CC=C(C=C1)B1OC[C@@H](CO)O1)N([H])[H]

> <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>
IIZOWFNBOXPJES-SNVBAGLBSA-N

> <FORMULA>
C11H16BN3O3

> <MOLECULAR_WEIGHT>
249.074

> <EXACT_MASS>
249.128471859

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0141785617405576

> <JCHEM_AVERAGE_POLARIZABILITY>
27.476341560014852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
1.4324000000000001

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.65400946075063

> <JCHEM_PKA_STRONGEST_BASIC>
11.35886293256607

> <JCHEM_POLAR_SURFACE_AREA>
103.08999999999999

> <JCHEM_REFRACTIVITY>
62.4568

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({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

$$$$