65060729
  -OEChem-05142413592D

 37 38  0     1  0  0  0  0  0999 V2000
    4.6783    1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4330    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  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 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  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 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65060729

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADKjB1gQyybMIEgisASTyTACD8KBhCjhImD24ZJgKYKLgkbGUYAhggAD4yAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O2S/c1-9(16(4)14(2,3)13(17)18)12-15-10-7-5-6-8-11(10)19-12/h5-9H,1-4H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
MHCDJCLBVZONEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <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)C(C)(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2S1)N(C)C(C)(C)C(=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  10  8
1  14  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  10  8
5  15  8
7  12  3

$$$$