DID
  Mrv0541 02231217122D          

 26 27  0  0  0  0            999 V2000
   -4.6558    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03808

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)

> <INCHI_KEY>
OQLKNTOKMBVBKV-UHFFFAOYSA-N

> <FORMULA>
C20H26N4O2

> <MOLECULAR_WEIGHT>
354.446

> <EXACT_MASS>
354.205576096

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999627235432877

> <JCHEM_AVERAGE_POLARIZABILITY>
40.84868350907486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[6-(4-carbamimidoylphenoxy)hexyl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.7670208460000003

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.127523865049485

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
125.13040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03808

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01203

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Hexamidine

> <SYNONYMS>
hexamidina; Hexamidine

> <PRODUCTS>
Cabral Ids; Hexam Ids; Lexxel Ids

> <SALTS>
Hexamidine diisethionate

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