65056130
  -OEChem-04252421372D

 38 40  0     1  0  0  0  0  0999 V2000
    4.6783    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  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 16  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 21  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 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  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 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65056130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgQACAAADSjB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLLgkZGUYAhkgADoyAc0AAAKAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]piperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-piperidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(1,3-benzothiazol-2-yl)ethyl]piperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]piperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]piperidine-4-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O2S/c1-10(17-8-6-11(7-9-17)15(18)19)14-16-12-4-2-3-5-13(12)20-14/h2-5,10-11H,6-9H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
VXRXHLDCTNLSCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
290.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCC(CC3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCC(CC3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  15  8
11  14  3
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  13  8
5  16  8

$$$$