Mrv1572004221606592D          

 27 30  0  0  0  0            999 V2000
   -0.5547    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -0.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -0.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -1.9659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -2.3982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  2  0  0  0  0
 24 21  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020738

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2CCC(C)(C)C1CC(C2)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3

> <INCHI_KEY>
AMHPTVWBZSYFSS-UHFFFAOYSA-N

> <FORMULA>
C21H27NO3S2

> <MOLECULAR_WEIGHT>
405.57

> <EXACT_MASS>
405.143236081

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.37969304815073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl 2-hydroxy-2,2-bis(thiophen-2-yl)acetate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.010142216910521

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.398250063108033

> <JCHEM_PKA_STRONGEST_BASIC>
9.362568189350286

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
107.8342

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl 2-hydroxy-2,2-bis(thiophen-2-yl)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mazaticol

> <CAS>
42024-98-6

$$$$