65069773
  -OEChem-05142414342D

 35 37  0     1  0  0  0  0  0999 V2000
    4.6783    2.2161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690   -2.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690   -0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031   -0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278    0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.4114    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9690   -1.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9690   -1.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -1.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -0.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267    0.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8883    0.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864   -1.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767   -2.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0890   -2.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  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 10  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  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>
65069773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAABYAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADSjB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLLgkZGUYAhkgADoyAc0AAAIAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]azetidin-3-yl]acetic acid

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]azetidin-3-yl]ethanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2S/c1-9(16-7-10(8-16)6-13(17)18)14-15-11-4-2-3-5-12(11)19-14/h2-5,9-10H,6-8H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
XWKLTPPSPLNKIF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
276.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CC(C3)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CC(C3)CC(=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  12  8
1  14  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  12  8
5  15  8
9  11  3

$$$$