Mrv0541 05281413322D          

 24 24  0  0  0  0            999 V2000
   10.0025   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    3.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
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 19  8  1  0  0  0  0
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 21 17  1  0  0  0  0
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 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08958

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3

> <INCHI_KEY>
DTOUUUZOYKYHEP-UHFFFAOYSA-N

> <FORMULA>
C21H45N3

> <MOLECULAR_WEIGHT>
339.6021

> <EXACT_MASS>
339.361348455

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0521892863219624

> <JCHEM_AVERAGE_POLARIZABILITY>
44.06833629768474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.735905588666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.078210231876309

> <JCHEM_POLAR_SURFACE_AREA>
32.5

> <JCHEM_REFRACTIVITY>
107.40229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08958

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Hexetidine

> <SYNONYMS>
Esetidina; Hexetidina; Hexétidine; Hexetidine; Hexetidinum

> <PRODUCTS>
Steri/sol Liquid

> <INTERNATIONAL_BRANDS>
Actigrip Gola; Bactidol; Belosept; Collu-Hextril; Hexoral; Hextril; Isozid-H; Oraldene; Oraldine; Steri/Sol; Stomatidin; Stopangin; Vagi-Hex

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