
 Benoxathian

 48 50  0  0  0  0  0  0  0  0999 V2000
    6.5203    2.2435   -3.4627 C   0  0  0  0  0
    6.7603    1.9193   -2.0995 O   0  0  0  0  0
    7.3065    2.8793   -1.2877 C   0  0  0  0  0
    7.3820    2.6291    0.0989 C   0  0  0  0  0
    8.0115    3.5740    0.9478 C   0  0  0  0  0
    8.5315    4.7572    0.4170 C   0  0  0  0  0
    8.4311    5.0116   -0.9465 C   0  0  0  0  0
    7.8282    4.0801   -1.7914 C   0  0  0  0  0
    8.0626    3.2449    2.2836 O   0  0  0  0  0
    8.6977    4.1568    3.1677 C   0  0  0  0  0
    6.9085    1.5270    0.7709 O   0  0  0  0  0
    6.0566    0.5952    0.1099 C   0  0  0  0  0
    5.3735   -0.2598    1.1881 C   0  0  0  0  0
    4.5020   -1.3150    0.6556 N   0  0  0  0  0
    5.2678   -2.4574    0.1269 C   0  0  0  0  0
    4.3418   -3.6072   -0.3384 C   0  0  0  0  0
    3.4074   -3.1249   -1.4463 C   0  0  0  0  0
    2.5667   -4.5609   -2.1624 S   0  0  0  0  0
    2.0797   -5.3287   -0.6291 C   0  0  0  0  0
    1.0552   -6.2860   -0.6805 C   0  0  0  0  0
    0.5877   -6.8913    0.4875 C   0  0  0  0  0
    1.1457   -6.5536    1.7153 C   0  0  0  0  0
    2.1726   -5.6102    1.7751 C   0  0  0  0  0
    2.6461   -4.9968    0.6087 C   0  0  0  0  0
    3.6294   -4.0695    0.8229 O   0  0  0  0  0
    7.4623    2.3721   -4.0056 H   0  0  0  0  0
    5.8816    3.1284   -3.5575 H   0  0  0  0  0
    5.9886    1.4016   -3.9173 H   0  0  0  0  0
    9.0189    5.5007    1.0383 H   0  0  0  0  0
    8.8334    5.9350   -1.3572 H   0  0  0  0  0
    7.7937    4.3204   -2.8495 H   0  0  0  0  0
    8.1855    5.1238    3.1741 H   0  0  0  0  0
    9.7584    4.2702    2.9219 H   0  0  0  0  0
    8.6331    3.7417    4.1778 H   0  0  0  0  0
    6.6694   -0.0352   -0.5447 H   0  0  0  0  0
    5.2720    1.1062   -0.4620 H   0  0  0  0  0
    4.7530    0.4122    1.7935 H   0  0  0  0  0
    6.1126   -0.6701    1.8851 H   0  0  0  0  0
    3.9146   -1.6679    1.4171 H   0  0  0  0  0
    5.9271   -2.8407    0.9150 H   0  0  0  0  0
    5.8890   -2.1422   -0.7179 H   0  0  0  0  0
    4.9930   -4.4193   -0.6916 H   0  0  0  0  0
    3.9601   -2.6194   -2.2444 H   0  0  0  0  0
    2.6415   -2.4428   -1.0619 H   0  0  0  0  0
    0.6003   -6.5517   -1.6320 H   0  0  0  0  0
   -0.2177   -7.6183    0.4349 H   0  0  0  0  0
    0.7809   -7.0176    2.6279 H   0  0  0  0  0
    2.6056   -5.3465    2.7370 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
Benoxathian

>  <PubChem CID>
2325

>  <Formula>
C19H23NO4S

>  <Molecular Weight>
361.456000

>  <IUPAC Name>
N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2CSC3=CC=CC=C3O2

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2CSC3=CC=CC=C3O2

>  <InChI Std. ID>
InChI=1S/C19H23NO4S/c1-21-16-7-5-8-17(22-2)19(16)23-11-10-20-12-14-13-25-18-9-4-3-6-15(18)24-14/h3-9,14,20H,10-13H2,1-2H3

>  <InChI Key>
QAUVAHYHKLRJCQ-UHFFFAOYSA-N

