56496324
  -OEChem-04262422502D

 55 58  0     0  0  0  0  0  0999 V2000
    4.9718   -3.9741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989    2.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989    5.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    1.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -2.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    4.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050    4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    4.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190   -1.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -0.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949    0.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963   -0.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1496    2.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -2.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2054    2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084    2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    3.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309    2.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509    0.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159    3.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159    4.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    5.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    5.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    4.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -5.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -5.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56496324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFiR9AAAHgQAAAAADAzh3gYyx7MIFAisAyVyVACD+KBhKjhImD0+7JgNJrLksZuGOCrmxhHq6Ae4yDAOAAABAAAIQQAAAAIAABCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethyl-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethylpentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(1,3-benzothiazol-2-yl)-<I>N</I>-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-<I>N</I>-ethylpentanamide

> <PUBCHEM_IUPAC_NAME>
5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethylpentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethyl-pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethyl-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O3S/c1-2-25(16-17-8-7-10-19-23(17)28-15-14-27-19)22(26)13-6-5-12-21-24-18-9-3-4-11-20(18)29-21/h3-4,7-11H,2,5-6,12-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HSOKVDYLPSCVCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
410.16641387

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=C2C(=CC=C1)OCCO2)C(=O)CCCCC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=C2C(=CC=C1)OCCO2)C(=O)CCCCC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
79.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.16641387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  17  8
1  24  8
12  15  8
12  18  8
15  16  8
16  22  8
18  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  17  8
6  25  8

$$$$