Mrv1652306231722472D          

 46 45  0  0  1  0            999 V2000
   -7.3826    2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3826    1.4765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0971    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0971    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3826   -0.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6682    0.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6682    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103    0.2390    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3978   -0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489    0.6515    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7634    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614   -0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864   -0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989    0.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989   -0.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239   -0.7774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9364   -0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -0.0629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1739   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -1.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5239   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3826   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6682   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0971   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5708    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  6  0  0  0
  5 42  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  4  12   1  25   1  45  -1  46  -1
M  END
> <DATABASE_ID>
DB13705

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].[Cl-].CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H74N2O4.2ClH/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4;;/h29-36H,11-28H2,1-10H3;2*1H/q+2;;/p-2/t31-,32-,33+,34+,35-,36-;;/m1../s1

> <INCHI_KEY>
LRQIWRXCHWNNEA-MWZFJMJKSA-L

> <FORMULA>
C38H74Cl2N2O4

> <MOLECULAR_WEIGHT>
693.92

> <EXACT_MASS>
692.5025643

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
79.51313664119056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{10-[dimethyl(2-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azaniumyl]decyl}dimethyl(2-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azanium dichloride

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
0.7423303150565108

> <ALOGPS_LOGS>
-8.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-7.470151033396698

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
207.0258000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}-2-oxoethyl)({10-[(2-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}-2-oxoethyl)dimethylammonio]decyl})dimethylazanium dichloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Decamethoxine

> <SYNONYMS>
Decamethoxin

$$$$