Mrv1652306231722462D          

 23 24  0  0  0  0            999 V2000
   -2.5559    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.3154    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6664    3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -1.2945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 12 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
 18 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB13695

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCC1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1

> <INCHI_KEY>
NEMLPWNINZELKP-UHFFFAOYSA-N

> <FORMULA>
C18H30NO3S

> <MOLECULAR_WEIGHT>
340.5

> <EXACT_MASS>
340.194091424

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.72534897073936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetyl]oxy}ethyl)diethylmethylazanium

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.7297925764717463

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.17817284150368

> <JCHEM_PKA_STRONGEST_BASIC>
-4.470467199126291

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
104.90140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetyl]oxy}ethyl)diethylmethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Penthienate

$$$$