24551962
  -OEChem-04182416062D

 56 59  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
    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
   15.7619   -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
   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
   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
   10.7619   -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
    9.7619   -1.3660    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
   16.2368   -1.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2368   -0.9675    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
   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
   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
   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
    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
   10.2988    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 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 23  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 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  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 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24551962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <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-(1-piperidyl)phenyl]methyl]acetamide

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O2S/c1-25(15-18-9-11-19(12-10-18)26-13-5-2-6-14-26)23(27)17-28-16-22-24-20-7-3-4-8-21(20)29-22/h3-4,7-12H,2,5-6,13-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WXZQVMCKJPDGHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
409.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=C(C=C1)N2CCCCC2)C(=O)COCC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=C(C=C1)N2CCCCC2)C(=O)COCC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
73.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.18239829

> <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
12  13  8
12  14  8
13  16  8
14  17  8
15  16  8
15  17  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  23  8
6  25  8

$$$$