GC7
  Mrv0541 02231217052D          

 12 11  0  0  0  0            999 V2000
   -3.6934    0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03639

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCCCCCNC(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2

> <INCHI_KEY>
SKGAVCHIFDRDTK-UHFFFAOYSA-N

> <FORMULA>
C8H22N4

> <MOLECULAR_WEIGHT>
174.2871

> <EXACT_MASS>
174.184446724

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3362717802276003

> <JCHEM_AVERAGE_POLARIZABILITY>
22.131986859394164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7-aminoheptyl)(diaminomethyl)amine

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
0.04004167166666675

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205645006317534

> <JCHEM_POLAR_SURFACE_AREA>
90.08999999999999

> <JCHEM_REFRACTIVITY>
52.09469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03639

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Guanidinium-7-Aminoheptane

$$$$