Mrv1572004061616132D          

 21 18  0  0  0  0            999 V2000
   -2.8233    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    1.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    1.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -0.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -0.5849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    0.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -1.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   -0.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3910   -0.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7989   -1.1410    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    1.7625   -1.2253    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  6  1  0  0  0  0
  3  8  1  0  0  0  0
  5  7  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  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
 12 14  2  0  0  0  0
  9 10  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  CHG  4  18  -1  19  -1  20   1  21   1
M  END
> <DATABASE_ID>
DBSALT001071

> <DATABASE_NAME>
drugbank

> <SMILES>
[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1

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

> <INCHI_KEY>
YUFWAVFNITUSHI-UHFFFAOYSA-N

> <FORMULA>
C10H24N4O4S

> <MOLECULAR_WEIGHT>
296.39

> <EXACT_MASS>
296.151826443

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
23.751671957823266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dihydrogen N-[2-(azocan-1-yl)ethyl]guanidine sulfate

> <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>
dihydrogen guanethidine sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001071

> <NAME>
Guanethidine monosulfate

> <DRUG_DRUGBANK_ID>
DB01170

> <DRUG_NAME>
Guanethidine

> <CAS_NUMBER>
645-43-2

> <UNII>
5UBY8Y002G

$$$$