65068953
  -OEChem-04262402402D

 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    0.4050    0.0000 C   0  0  0  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
    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
    6.2619    1.2710    0.0000 C   0  0  3  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
    6.7619    2.1370    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
    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
    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
    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
    6.8819    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -0.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    0.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    0.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.4470    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 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  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 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 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>
65068953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgQACAAADijB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLrgkZGUYAhmgADoyAeYEQINAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-piperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-3-piperidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-piperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-nipecotic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
LMRQAFMUPBOWFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
304.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCCC(C3)(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCCC(C3)(C)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>
2

> <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
11  14  3
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  12  3

$$$$