Mrv1572004221605392D          

 24 22  0  0  0  0            999 V2000
   -2.3032   -0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    0.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    0.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7766    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
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  2  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019365

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(O)(=O)=O.OS(O)(=O)=O.NC(=N)NCCN1CCCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N4.2H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;2*1-5(2,3)4/h1-9H2,(H4,11,12,13);2*(H2,1,2,3,4)

> <INCHI_KEY>
SBENMBSICFIYDM-UHFFFAOYSA-N

> <FORMULA>
C10H26N4O8S2

> <MOLECULAR_WEIGHT>
394.46

> <EXACT_MASS>
394.119206161

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
23.794462732683957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(azocan-1-yl)ethyl]guanidine; bis(sulfuric acid)

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.798918368

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.234843175065286

> <JCHEM_POLAR_SURFACE_AREA>
65.14

> <JCHEM_REFRACTIVITY>
69.9965

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanethidine; bis(sulfuric acid)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Guanethidine sulfate

> <CAS>
60-02-6

$$$$