Mrv1572004061616102D          

 33 32  0  0  0  0            999 V2000
   -6.6179    1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256    1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054    2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    2.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    2.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    2.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    2.1889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    2.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111    2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256    2.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111    1.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    2.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    2.1889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -1.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397   -1.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897   -1.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -1.8661    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
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001861

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C10H22N4.H2O4S/c2*11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h2*1-9H2,(H4,11,12,13);(H2,1,2,3,4)

> <INCHI_KEY>
NBJGGHFXCGHTNJ-UHFFFAOYSA-N

> <FORMULA>
C20H46N8O4S

> <MOLECULAR_WEIGHT>
494.7

> <EXACT_MASS>
494.336273167

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
23.77944718757832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.798918368

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.234843175065286

> <JCHEM_POLAR_SURFACE_AREA>
65.14

> <JCHEM_REFRACTIVITY>
69.9965

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(guanethidine); sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001861

> <NAME>
Guanethidine sulfate

> <DRUG_DRUGBANK_ID>
DB01170

> <DRUG_NAME>
Guanethidine

> <CAS_NUMBER>
60-02-6

> <UNII>
8AQ60474G9

$$$$