Mrv1572004011621092D          

 35 36  0  0  0  0            999 V2000
   -1.1785    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    3.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    2.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2605   -0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    0.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    3.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    2.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    3.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    2.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    0.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    3.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    2.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -1.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -2.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -2.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -2.6938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000889

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.NC(=N)NCC1COC2(CCCCC2)O1.NC(=N)NCC1COC2(CCCCC2)O1

> <INCHI_IDENTIFIER>
InChI=1S/2C10H19N3O2.H2O4S/c2*11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10;1-5(2,3)4/h2*8H,1-7H2,(H4,11,12,13);(H2,1,2,3,4)

> <INCHI_KEY>
RTEVGQJRTFFMLL-UHFFFAOYSA-N

> <FORMULA>
C20H40N6O8S

> <MOLECULAR_WEIGHT>
524.63

> <EXACT_MASS>
524.262833446

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
23.472056414588593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(N-({1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine); sulfuric acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
0.6773470639999997

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.023006853939188

> <JCHEM_POLAR_SURFACE_AREA>
80.36000000000001

> <JCHEM_REFRACTIVITY>
66.83160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(guanadrelum); sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000889

> <NAME>
Guanadrel sulfate

> <DRUG_DRUGBANK_ID>
DB00226

> <DRUG_NAME>
Guanadrel

> <CAS_NUMBER>
22195-34-2

> <UNII>
MT147RMO91

$$$$