4830
  Mrv0541 02231217572D          

 11 10  0  0  0  0            999 V2000
    4.2365    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04830

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC\N=C(/N)N=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)

> <INCHI_KEY>
XSEUMFJMFFMCIU-UHFFFAOYSA-N

> <FORMULA>
C6H15N5

> <MOLECULAR_WEIGHT>
157.2168

> <EXACT_MASS>
157.132745505

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9958631463220204

> <JCHEM_AVERAGE_POLARIZABILITY>
17.66519312569612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N''-butyl-N-(diaminomethylidene)guanidine

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.35017630533333305

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.104803446995014

> <JCHEM_PKA_STRONGEST_BASIC>
11.518723651745104

> <JCHEM_POLAR_SURFACE_AREA>
102.77999999999999

> <JCHEM_REFRACTIVITY>
44.635999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04830

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Buformin

> <SYNONYMS>
1-Butylbiguanide; Buformin; Buformina; Buformine; Buforminum

> <INTERNATIONAL_BRANDS>
Adebit; Biforon; Bigunal; Diabrin; Silubin; Ziavetine

> <SALTS>
Buformin hydrochloride

$$$$