Mrv1572004221607002D          

 23 26  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    3.0641    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  2  0  0  0  0
 16 10  1  0  0  0  0
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 18  9  1  0  0  0  0
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 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 21  2  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020753

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C(=S)OC1=CC2=C(C=C1)C1CCC2C1)C1=CC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3

> <INCHI_KEY>
CANCCLAKQQHLNK-UHFFFAOYSA-N

> <FORMULA>
C20H21NOS

> <MOLECULAR_WEIGHT>
323.45

> <EXACT_MASS>
323.134385474

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.290928856028536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-N-(3-methylphenyl)-1-{tricyclo[6.2.1.0²,⁷]undeca-2(7),3,5-trien-4-yloxy}methanethioamide

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.8735606413333326

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.07639377484912035

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
98.6464

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolciclate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tolciclate

> <CAS>
50838-36-3

$$$$