59989052
  -OEChem-04262423512D

 58 61  0     0  0  0  0  0  0999 V2000
    4.6783    3.3358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8445   -2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1542   -2.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2249   -3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0719   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2988   -3.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 24  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  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  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 23  2  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59989052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADQzh3gYyz7MIFAisAyTyTACD+KBhKjhImD0+bJgMJrLksZuOMChkwBHI6Ae0wKAOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N2O3S/c1-2-28-23(27)19-13-16-26(17-14-19)15-5-6-18-9-11-20(12-10-18)29-24-25-21-7-3-4-8-22(21)30-24/h3-4,7-12,19H,2,5-6,13-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YPBOSXISLJYDLJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
424.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CCN(CC1)CCCC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CCN(CC1)CCCC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
79.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.18206393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  24  8
1  25  8
16  18  8
16  19  8
18  20  8
19  21  8
20  23  8
21  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  24  8
6  26  8

$$$$