65059981
  -OEChem-05052400342D

 34 35  0     1  0  0  0  0  0999 V2000
    4.6783    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65059981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAACCjB1gQyybMIEgisASTyTACD8KBhCjhImD24ZJgKYKLgkbGUYAhggAD4yAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O2S/c1-8(15(3)9(2)13(16)17)12-14-10-6-4-5-7-11(10)18-12/h4-9H,1-3H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
XIRMVAQWIYHLQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
264.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
264.35

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

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

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  8  8
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
5  14  8
5  8  8
6  9  3
7  11  3

$$$$