Mrv1652306231722472D          

 24 26  0  0  0  0            999 V2000
    0.6364   -2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -1.9551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -3.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -5.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -5.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -4.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -4.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578   -3.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462   -4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -5.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -5.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13753

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2

> <INCHI_KEY>
MMNICIJVQJJHHF-UHFFFAOYSA-N

> <FORMULA>
C20H31NO2S

> <MOLECULAR_WEIGHT>
349.53

> <EXACT_MASS>
349.207550416

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.41848647876416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(azepan-1-yl)ethyl 2-cyclohexyl-2-(thiophen-3-yl)acetate

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
4.995463565333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.732878524456499

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
99.72749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(azepan-1-yl)ethyl cyclohexyl(thiophen-3-yl)acetate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13753

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cetiedil

> <SYNONYMS>
Cetiedil

> <SALTS>
Cetiedil citrate

$$$$