1170
  Mrv0541 02231215182D          

 14 14  0  0  0  0            999 V2000
    3.1524    1.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   -1.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -2.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -1.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    2.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    2.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01170

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Guanethidine

> <SYNONYMS>
Guanethidine Monosulfate; Guanethidine Sulphae

> <BRANDS>
Abapresin; Apo-Guanethidine; Eutensol; Ismelin; Oktadin

> <CHEMICAL_FORMULA>
C10H22N4

> <MOLECULAR_WEIGHT>
198.3085

> <EXACT_MASS>
198.184446724

> <IUPAC_NAME>
2-[2-(azocan-1-yl)ethyl]guanidine

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

> <INCHI_KEY>
InChIKey=ACGDKVXYNVEAGU-UHFFFAOYSA-N

> <SMILES>
NC(N)=NCCN1CCCCCCC1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
2

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.74

> <ALOGPS_LOGS>
-1.9

> <JCHEM_POLARIZABILITY>
23.67

> <JCHEM_POLAR_SURFACE_AREA>
67.64

> <JCHEM_REFRACTIVITY>
59.7

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

$$$$