2368
  Mrv0541 02231214312D          

 13 13  0  0  0  0            999 V2000
    3.0790    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00217

> <DATABASE_NAME>
drugbank

> <SMILES>
CN\C(NCC1=CC=CC=C1)=N/C

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)

> <INCHI_KEY>
NIVZHWNOUVJHKV-UHFFFAOYSA-N

> <FORMULA>
C10H15N3

> <MOLECULAR_WEIGHT>
177.2462

> <EXACT_MASS>
177.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999960700917162

> <JCHEM_AVERAGE_POLARIZABILITY>
20.42707078400982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-benzyl-N,N''-dimethylguanidine

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.2665289659999996

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.405614447535985

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
54.50240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00217

> <SECONDARY_ACCESSION_NUMBERS>
APRD00825

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bethanidine

> <SYNONYMS>
Betanidina; Betanidine; Bétanidine; Betanidinum; Bethanidine; N,N'-dimethyl-N''-(phenylmethyl)-guanidine

> <INTERNATIONAL_BRANDS>
Esbatal

> <SALTS>
Bethanidine sulfate

$$$$