13309858
  -OEChem-10261720123D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.1952   -4.8761    1.3262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    0.2052   -1.9773 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    0.2954    1.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5612    0.2799   -1.3546 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6134    1.1699   -0.3047 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6664    0.7561    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.6888    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562    2.5418   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233    1.1987    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    0.2666    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -1.0437    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    1.3498    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -1.1900   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    1.4761    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    1.0274   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -2.2056    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -2.4727   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    2.1444    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    1.2389   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -3.4756    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -3.6089   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.3436    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    1.8901   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    1.4708    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909   -0.2269    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -0.0252   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    1.6679   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590    2.4701   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863    2.8797   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229    3.2086    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561    0.1952    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630    1.9372    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883    1.4679   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    2.2415    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -2.1200    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.6022   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    2.5160    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434    0.9001   -2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -4.5902   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    2.8568    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    2.0473   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <DATABASE_ID>
DBMET01796

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1[H])C([H])=C(OC([H])([H])C([H])([H])[N+]([O-])(C([H])([H])[H])C([H])([H])[H])C1=C(S2)C([H])=C([H])C(Cl)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO2S/c1-20(2,21)9-10-22-16-11-13-5-3-4-6-17(13)23-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

> <INCHI_KEY>
IZIOJMRQCYPVQW-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO2S

> <MOLECULAR_WEIGHT>
347.86

> <EXACT_MASS>
347.0746777

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.31964043576532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}oxy)-N,N-dimethylethanamine oxide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
3.386185004666667

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.128829314232759

> <JCHEM_POLAR_SURFACE_AREA>
32.29

> <JCHEM_REFRACTIVITY>
99.6512

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}oxy)-N,N-dimethylethanamine oxide

> <JCHEM_VEBER_RULE>
1

$$$$