65067869
  -OEChem-04242406372D

 37 38  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
   10.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.2320    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
    6.2619    1.2320    0.0000 C   0  0  3  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
    8.2619   -0.5000    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
    6.7619    2.0981    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
    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
    9.7619   -1.3660    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
    5.9519    0.6951    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
    7.6793   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.8100    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
    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
    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
   11.0719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  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
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65067869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAACCjB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLLgkZGUYAhkgADoyAc0AAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-(1,3-benzothiazol-2-yl)ethyl-methyl-amino]butanoic acid

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-(1,3-benzothiazol-2-yl)ethyl-methyl-amino]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(1,3-benzothiazol-2-yl)ethyl-methyl-amino]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O2S/c1-10(16(2)9-5-8-13(17)18)14-15-11-6-3-4-7-12(11)19-14/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
IFKMVKJYIZLZBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
278.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
278.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2S1)N(C)CCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2S1)N(C)CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.10889899

> <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  9  8
13  14  8
13  16  8
14  17  8
16  18  8
17  19  8
18  19  8
5  14  8
5  9  8
6  10  3

$$$$