63126287
  -OEChem-05102405312D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6783    2.3538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   -2.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725   -1.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858   -2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589   -2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309   -1.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7390    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  9  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 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 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>
63126287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
383

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgQACAAADgjB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLLgkZGUYAhkgADoyAc0AAALAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-4-piperidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,3-benzothiazol-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-(1,3-benzothiazol-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-isonipecotic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
KWDBPSISFDOCSO-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(CCN(CC1)CC2=NC3=CC=CC=C3S2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(CCN(CC1)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>
0

> <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

$$$$