Mrv1909 12031923152D          

 13 13  0  0  0  0            999 V2000
   -0.1595   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753    0.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    0.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13604

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NCC1CCCCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)

> <INCHI_KEY>
ZCVAIGPGEINFCX-UHFFFAOYSA-N

> <FORMULA>
C9H20N4

> <MOLECULAR_WEIGHT>
184.287

> <EXACT_MASS>
184.16879666

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.881921466121874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(azocan-2-yl)methyl]guanidine

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.4756375006666663

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.397668835997631

> <JCHEM_POLAR_SURFACE_AREA>
73.92999999999999

> <JCHEM_REFRACTIVITY>
64.372

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13604

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanazodine

> <SYNONYMS>
Guanazodine

$$$$