Mrv1909 01012015322D          

 16 16  0  0  0  0            999 V2000
   -1.7861   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  3  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13779

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NNCCOC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)

> <INCHI_KEY>
XIHXRRMCNSMUET-UHFFFAOYSA-N

> <FORMULA>
C9H12Cl2N4O

> <MOLECULAR_WEIGHT>
263.12

> <EXACT_MASS>
262.0388164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0277400914331425

> <JCHEM_AVERAGE_POLARIZABILITY>
24.993562943154828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[2-(2,6-dichlorophenoxy)ethyl]amino}guanidine

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.6073336506666671

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.218811685872605

> <JCHEM_POLAR_SURFACE_AREA>
83.16

> <JCHEM_REFRACTIVITY>
95.325

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanoclor

> <SYNONYMS>
Guanoclor; Guanocloro; Guanoclorum

> <INTERNATIONAL_BRANDS>
Vatensol

> <SALTS>
Guanoclor sulfate

$$$$