63137566
  -OEChem-04262406042D

 41 43  0     1  0  0  0  0  0999 V2000
    4.6783    2.0758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4050    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    0.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4610    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3400   -0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385    0.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479    1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079    1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -2.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63137566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgQACAAADgjB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLrgkZGUYAhmgADoyAeYEQIPAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-piperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-3-piperidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,3-benzothiazol-2-ylmethyl)-3-ethylpiperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-(1,3-benzothiazol-2-ylmethyl)-3-ethylpiperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-piperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-nipecotic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O2S/c1-2-16(15(19)20)8-5-9-18(11-16)10-14-17-12-6-3-4-7-13(12)21-14/h3-4,6-7H,2,5,8-11H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XTBJGHHGKZUMGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
304.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CCCN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(CCCN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
1  16  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  15  8
5  17  8
6  11  3

$$$$