Mrv1909 11111922082D          

 12 12  0  0  0  0            999 V2000
    0.4103   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -2.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    1.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    2.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    1.7865    0.0000 N   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
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06900

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NC1=CC=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)

> <INCHI_KEY>
JAFHTIHHRCEJDS-UHFFFAOYSA-N

> <FORMULA>
C8H11N3O

> <MOLECULAR_WEIGHT>
165.1924

> <EXACT_MASS>
165.090211989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.5614115112381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(hydroxymethyl)phenyl]guanidine

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.17988906233333318

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.101104640838345

> <JCHEM_PKA_STRONGEST_BASIC>
10.637668973557977

> <JCHEM_POLAR_SURFACE_AREA>
82.13

> <JCHEM_REFRACTIVITY>
59.0077

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06900

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(hydroxymethyl)phenyl]guanidine

$$$$