65061653
  -OEChem-05052419572D

 40 41  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
    9.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    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  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  3  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
    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
    7.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -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
    8.3445    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.3315    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
    7.2249   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -1.4890    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
   10.3819   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  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
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65061653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADSjB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYKrgkZGUYAhigADoyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O2S/c1-4-17(9-10(2)15(18)19)11(3)14-16-12-7-5-6-8-13(12)20-14/h5-8,10-11H,4,9H2,1-3H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
AVNINCSAMXPGDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
292.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

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

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

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  10  8
1  15  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  10  8
5  16  8
6  11  3
8  12  3

$$$$