Mrv1909 12072015212D          

 40 39  0  0  0  0            999 V2000
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    0.8249    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    0.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    1.5424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2996   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -2.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3619   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743   -2.7439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -1.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925    2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9451    2.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041    1.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    3.7752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  9 14  2  0  0  0  0
 15 16  2  0  0  0  0
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  7 12  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 27 28  1  0  0  0  0
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 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003112

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N4O2.2C2H6O4S/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;2*3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);2*3H,1-2H2,(H,4,5,6)

> <INCHI_KEY>
NBVZMBLJRHUOJR-UHFFFAOYSA-N

> <FORMULA>
C24H38N4O10S2

> <MOLECULAR_WEIGHT>
606.71

> <EXACT_MASS>
606.202935788

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999627235432877

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07908624038216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-hydroxyethane-1-sulfonic acid); 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>
118.2

> <JCHEM_REFRACTIVITY>
125.1304

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levomethadone hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003112

> <NAME>
Hexamidine diisethionate

> <DRUG_DRUGBANK_ID>
DB03808

> <DRUG_NAME>
Hexamidine

> <CAS_NUMBER>
659-40-5

> <UNII>
023XA5Z50L

$$$$