Mrv0541 02231216492D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
M  END
> <DATABASE_ID>
DB03260

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2

> <INCHI_KEY>
NAQMVNRVTILPCV-UHFFFAOYSA-N

> <FORMULA>
C6H16N2

> <MOLECULAR_WEIGHT>
116.2046

> <EXACT_MASS>
116.131348522

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9984440923143274

> <JCHEM_AVERAGE_POLARIZABILITY>
15.175615887204197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1,6-diamine

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.04401706599999997

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.506527191962237

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
36.5806

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03260

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00049

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexamethylene diamine

> <SYNONYMS>
1,6-diamino-n-hexane; 1,6-diaminohexane; 1,6-hexamethylenediamine; 1,6-hexanediamine; 1,6-hexylenediamine; diaminohexane; HEX-NH2; hexamethylene diamine; hexamethylenediamine; hexylenediamine; HMDA

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