61706154
  -OEChem-05072419462D

 41 43  0     1  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
   11.2619   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 N   0  0  3  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
    8.2619   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619   -1.3660    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
    6.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5000    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
    9.7619   -1.3660    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
   10.7619   -1.3660    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
    8.5719   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.5781    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
    6.1793   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    0.1106    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
    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
    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
   11.8819   -2.2320    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 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  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 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 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 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  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>
61706154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgQACAAADQjB1gQwybMIEgisASTyTACD8KBhCjhImD04ZJgIYLLgkZGUYAhkgADoyAeY2SKOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O2S/c19-16(20)8-7-12-4-3-9-18(10-12)11-15-17-13-5-1-2-6-14(13)21-15/h1-2,5-6,12H,3-4,7-11H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
HZMSTYFUAWPQFY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
304.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)CC2=NC3=CC=CC=C3S2)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)CC2=NC3=CC=CC=C3S2)CCC(=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  14  8
1  16  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  14  8
5  17  8
6  11  3

$$$$