Mrv1909 02112116282D          

 16 13  0  0  0  0            999 V2000
    1.0816    0.2308    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0865   -0.1720    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5205   -1.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    0.2308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7914   -0.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3381    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -1.5407    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5407    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5  9  1  1  0  0  0
 11  5  1  0  0  0  0
  6 10  1  1  0  0  0
 12  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13 11  1  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  4   1   1   2   1  15  -1  16  -1
M  END
> <DATABASE_ID>
DBSALT000446

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].[Cl-].CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1

> <INCHI_KEY>
AUAHHJJRFHRVPV-BZDVOYDHSA-N

> <FORMULA>
C10H26Cl2N2O2

> <MOLECULAR_WEIGHT>
277.232

> <EXACT_MASS>
276.1371335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3116712514179008

> <JCHEM_AVERAGE_POLARIZABILITY>
25.013388704780894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-1-hydroxybutan-2-yl](2-{[(2S)-1-hydroxybutan-2-yl]azaniumyl}ethyl)azanium dichloride

> <JCHEM_LOGP>
-0.059291071333333153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.421967964187898

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819909118674012

> <JCHEM_PKA_STRONGEST_BASIC>
9.551704261347783

> <JCHEM_POLAR_SURFACE_AREA>
73.68

> <JCHEM_REFRACTIVITY>
80.7178

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000446

> <NAME>
Ethambutol hydrochloride

> <DRUG_DRUGBANK_ID>
DB00330

> <DRUG_NAME>
Ethambutol

> <CAS_NUMBER>
1070-11-7

> <UNII>
QE4VW5FO07

$$$$