Mrv1909 11101920102D          

 19 20  0  0  0  0            999 V2000
    1.2999    1.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    1.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    4.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -3.0745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -4.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -3.0745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    2.7328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2199    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    1.4632    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07071

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NCCC1=CC=C(C=C1)B1OC[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1

> <INCHI_KEY>
ZYCNKSJMJFKCBX-LLVKDONJSA-N

> <FORMULA>
C12H18BN3O3

> <MOLECULAR_WEIGHT>
263.101

> <EXACT_MASS>
263.144121923

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.470709826864827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.6841

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.876379995424628

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.65419780205769

> <JCHEM_PKA_STRONGEST_BASIC>
11.629873602128278

> <JCHEM_POLAR_SURFACE_AREA>
103.08999999999999

> <JCHEM_REFRACTIVITY>
67.21180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07071

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)phenethyl)guanidine

$$$$