Mrv1909 11181918022D          

 16 15  0  0  0  0            999 V2000
    5.6385    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -0.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000273

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC(=N)NC(=N)NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5.ClH/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H6,11,12,13,14,15);1H

> <INCHI_KEY>
YSUCWSWKRIOILX-UHFFFAOYSA-N

> <FORMULA>
C10H16ClN5

> <MOLECULAR_WEIGHT>
241.721

> <EXACT_MASS>
241.109423244

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.143145874481135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-carbamimidamido-N-(2-phenylethyl)methanimidamide hydrochloride

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
0.8327289916666667

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.183435879887664

> <JCHEM_PKA_STRONGEST_BASIC>
11.973029263601687

> <JCHEM_POLAR_SURFACE_AREA>
97.78

> <JCHEM_REFRACTIVITY>
80.7156

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000273

> <NAME>
Phenformin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00914

> <DRUG_NAME>
Phenformin

> <CAS_NUMBER>
834-28-6

> <UNII>
91XC93EU03

$$$$