Mrv1652306231722402D          

 23 26  0  0  1  0            999 V2000
    8.2260    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    1.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    0.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    1.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.4493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3668    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.2007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2875    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 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
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 19 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13360

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(=S)OC1=CC=C2[C@H]3CC[C@H](C3)C2=C1)C1=CC(C)=CC=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/t14-,15+/m0/s1

> <INCHI_KEY>
CANCCLAKQQHLNK-LSDHHAIUSA-N

> <FORMULA>
C20H21NOS

> <MOLECULAR_WEIGHT>
323.45

> <EXACT_MASS>
323.134385474

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.50557018472654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-N-(3-methylphenyl)-1-[(1R,8S)-tricyclo[6.2.1.0^{2,7}]undeca-2,4,6-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>
98.64639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-(3-methylphenyl)-1-[(1R,8S)-tricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trien-4-yloxy]methanethioamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13360

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tolciclate

> <SYNONYMS>
Tolciclate

$$$$