Mrv1909 11111904532D          

 17 18  0  0  0  0            999 V2000
    0.9427    1.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    1.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -2.4557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -3.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -2.4557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    2.1140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1372    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -2.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    0.8444    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  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 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07077

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NC1=CC=C(C=C1)B1OC[C@@H](CO)O1

> <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>
PTRUIYBNRUNGLM-SECBINFHSA-N

> <FORMULA>
C10H14BN3O3

> <MOLECULAR_WEIGHT>
235.047

> <EXACT_MASS>
235.112821795

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.221886157182485

> <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}guanidine

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.7635000000000002

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.65380103245674

> <JCHEM_PKA_STRONGEST_BASIC>
10.08965374267161

> <JCHEM_POLAR_SURFACE_AREA>
103.08999999999999

> <JCHEM_REFRACTIVITY>
59.63600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ronopterin

> <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

$$$$