Mrv1718009201801082D          

 35 34  0  0  0  0            999 V2000
   -0.0062    3.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    3.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    3.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    2.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -3.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -2.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    0.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    1.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -2.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 11  1  0  0  0  0
 19 10  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 17 14  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002804

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CCCCNCC(O)C1=CC=C(O)C=C1.CCCCNCC(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C12H19NO2.H2O4S/c2*1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10;1-5(2,3)4/h2*4-7,12-15H,2-3,8-9H2,1H3;(H2,1,2,3,4)

> <INCHI_KEY>
PARMADWNFXEEFC-UHFFFAOYSA-N

> <FORMULA>
C24H40N2O8S

> <MOLECULAR_WEIGHT>
516.65

> <EXACT_MASS>
516.25053743

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
24.59727732603679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(4-[2-(butylamino)-1-hydroxyethyl]phenol); sulfuric acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.1426792427045898

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.270398916972628

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.19692113076847

> <JCHEM_PKA_STRONGEST_BASIC>
9.963443537748862

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
61.123000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfuric acid; bis(vasculat)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002804

> <NAME>
Bamethan sulfate

> <DRUG_DRUGBANK_ID>
DB13206

> <DRUG_NAME>
Bamethan

> <CAS_NUMBER>
5716-20-1

> <UNII>
W2L3E1W827

$$$$