61044436
  -OEChem-04182414252D

 35 37  0     1  0  0  0  0  0999 V2000
    4.6783    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  3  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
    7.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9330    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
    9.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  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 13  2  0  0  0  0
  5 15  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 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61044436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgQACAAADQjB1gQwybMIEgisASTyTACD8KBhCjhImD04ZJgIYLrgkZGUYAhmgADoyAeYEQIMAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2S/c17-14(18)10-4-3-7-16(8-10)9-13-15-11-5-1-2-6-12(11)19-13/h1-2,5-6,10H,3-4,7-9H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ADNYTDKYTMAZRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
276.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.36

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  13  8
1  14  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  13  8
5  15  8
6  12  3

$$$$