92169693
  -OEChem-10061700203D

 44 47  0     1  0  0  0  0  0999 V2000
    1.4812   -3.8388   -0.9875 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.3580   -1.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -1.6473    0.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.4586    1.1672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7969    1.5254    0.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6475    1.0167    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150   -0.7164    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    0.6415   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -0.2697    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    0.9582   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.0687   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.4206   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.6067   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    0.6237   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -2.2285   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.2851    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -2.3924    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    0.2913   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    0.4533    1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    1.6057   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    1.7679    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    2.3441    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    2.2217   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   -1.1489    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    2.6026    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    1.4483    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469    1.1758    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -0.9484    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -1.5350   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657    0.5227   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    1.0566   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -2.0183    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    2.3619   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    0.9596   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -2.2525    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -3.4632    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -2.0365    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -0.2766   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    0.0482    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    2.3443    2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    3.3688    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    1.9366   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    1.8968   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    3.3147   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
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 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
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 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
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 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13360

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CANCCLAKQQHLNK-LSDHHAIUSA-N/SDF?record_type=3d

> <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

$$$$