Mrv0541 08221314092D          

 12 10  0  0  0  0            999 V2000
   -3.1177    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000336

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCNC(=N)NC(N)=N

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

> <INCHI_KEY>
KKLWSPPIRBIEOV-UHFFFAOYSA-N

> <FORMULA>
C6H16ClN5

> <MOLECULAR_WEIGHT>
193.678

> <EXACT_MASS>
193.109423244

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9991379134814387

> <JCHEM_AVERAGE_POLARIZABILITY>
17.609899935623062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-1-carbamimidamidomethanimidamide hydrochloride

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
0.14349368400000023

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.13041724867956

> <JCHEM_POLAR_SURFACE_AREA>
97.78

> <JCHEM_REFRACTIVITY>
65.2216

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000336

> <NAME>
Buformin hydrochloride

> <DRUG_DRUGBANK_ID>
DB04830

> <DRUG_NAME>
Buformin

> <CAS_NUMBER>
1190-53-0

> <UNII>
D947SXO87P

$$$$