Mrv0541 08221313392D          

 31 30  0  0  0  0            999 V2000
    0.3847    2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    1.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    1.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  4  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 14  1  4  0  0  0
 24 23  2  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000194

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CNC(NCC1=CC=CC=C1)=NC.CNC(NCC1=CC=CC=C1)=NC

> <INCHI_IDENTIFIER>
InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)

> <INCHI_KEY>
YTIJUXVIZLYQTB-UHFFFAOYSA-N

> <FORMULA>
C20H32N6O4S

> <MOLECULAR_WEIGHT>
452.571

> <EXACT_MASS>
452.220574232

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999960700917162

> <JCHEM_AVERAGE_POLARIZABILITY>
20.47046740435254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(N'-benzyl-N,N''-dimethylguanidine); sulfuric acid

> <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>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.405614447535985

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
54.5024

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000194

> <NAME>
Bethanidine sulfate

> <DRUG_DRUGBANK_ID>
DB00217

> <DRUG_NAME>
Bethanidine

> <CAS_NUMBER>
114-85-2

> <UNII>
J4THI5N7O2

$$$$