412
  Mrv0541 02241213102D          

 20 21  0  0  0  0            999 V2000
    0.6209    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -0.3370    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8282   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -2.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -1.7828    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  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 20  1  1  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07071

> <DATABASE_NAME>
drugbank

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

> <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>
InChIKey=ZYCNKSJMJFKCBX-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.496207317248818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
263.144121923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18BN3O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
1.8458999999999999

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
263.101

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.654998094329255

> <JCHEM_PKA_STRONGEST_BASIC>
12.097794561093776

> <JCHEM_POLAR_SURFACE_AREA>
100.58999999999999

> <JCHEM_REFRACTIVITY>
77.5046

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

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

> <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

$$$$