Mrv1909 01292016282D          

 10  8  0  0  0  0            999 V2000
    3.6735   -0.1339    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    0.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    0.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -1.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    0.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000114

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)C(=N)NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H

> <INCHI_KEY>
OETHQSJEHLVLGH-UHFFFAOYSA-N

> <FORMULA>
C4H12ClN5

> <MOLECULAR_WEIGHT>
165.625

> <EXACT_MASS>
165.078123116

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9994511804988848

> <JCHEM_AVERAGE_POLARIZABILITY>
13.427402057500638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-carbamimidamido-N,N-dimethylmethanimidamide hydrochloride

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-0.9184292649999999

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.325150598103365

> <JCHEM_POLAR_SURFACE_AREA>
88.99

> <JCHEM_REFRACTIVITY>
56.642700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000114

> <NAME>
Metformin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00331

> <DRUG_NAME>
Metformin

> <CAS_NUMBER>
1115-70-4

> <UNII>
786Z46389E

$$$$