Mrv1652310201623332D          

 27 28  0  0  0  0            999 V2000
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   -1.0946   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -1.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -2.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051   -3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -3.6303    0.0000 C   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
  4  5  1  0  0  0  0
  3  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
  7 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12181

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CC)CC1(CCCCC1)C(=O)NC1=CC=CC=C1SC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)

> <INCHI_KEY>
YZQLWPMZQVHJED-UHFFFAOYSA-N

> <FORMULA>
C23H35NO2S

> <MOLECULAR_WEIGHT>
389.6

> <EXACT_MASS>
389.238850545

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.05545560438216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-ethylbutyl)-N-{2-[(2-methylpropanoyl)sulfanyl]phenyl}cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
7.92110407

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.651645756182742

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8590719973189564

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
116.3539

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dalcetrapib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12181

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dalcetrapib

> <SYNONYMS>
Dalcetrapib

$$$$