24551820
  -OEChem-05112401462D

 54 57  0     0  0  0  0  0  0999 V2000
    4.6783    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695   -2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1542   -2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8445   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8445   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1542    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  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 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24551820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADAjh3gYywbMIFAisAyVyVAaD8KBhCjhImDx4ZJgKIKLgkZWHIAhghgD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,3-benzothiazol-2-ylmethoxy)-N-methyl-N-[(4-morpholinophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzothiazol-2-ylmethoxy)-N-methyl-N-[[4-(4-morpholinyl)phenyl]methyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,3-benzothiazol-2-ylmethoxy)-<I>N</I>-methyl-<I>N</I>-[(4-morpholin-4-ylphenyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(1,3-benzothiazol-2-ylmethoxy)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,3-benzothiazol-2-ylmethoxy)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-benzothiazol-2-ylmethoxy)-N-methyl-N-(4-morpholinobenzyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O3S/c1-24(14-17-6-8-18(9-7-17)25-10-12-27-13-11-25)22(26)16-28-15-21-23-19-4-2-3-5-20(19)29-21/h2-9H,10-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DVMHNMMOEBLEHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
411.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=C(C=C1)N2CCOCC2)C(=O)COCC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=C(C=C1)N2CCOCC2)C(=O)COCC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.16166284

> <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  23  8
1  24  8
10  14  8
10  15  8
13  17  8
13  18  8
14  17  8
15  18  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  23  8
7  25  8

$$$$