65289495
  -OEChem-05042413312D

 40 41  0     1  0  0  0  0  0999 V2000
    4.6783    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  2  0  0  0  0
  5 16  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 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 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 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65289495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQQCAAADQjB1gQyybLIEgisASTyTACD8KBhCjhImL04ZJgIYLLgkZGUYAhkkADoyAeYSAAOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(1,3-benzothiazol-2-ylmethylamino)-4-methyl-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(1,3-benzothiazol-2-ylmethylamino)-4-methylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(1,3-benzothiazol-2-ylmethylamino)-4-methylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-(1,3-benzothiazol-2-ylmethylamino)-4-methylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(1,3-benzothiazol-2-ylmethylamino)-4-methyl-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(1,3-benzothiazol-2-ylmethylamino)-4-methyl-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O2S/c1-11(6-7-15(18)19)8-9-16-10-14-17-12-4-2-3-5-13(12)20-14/h2-5,11,16H,6-10H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
NHFRHFHDJMCGLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
292.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)O)CCNCC1=NC2=CC=CC=C2S1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC(=O)O)CCNCC1=NC2=CC=CC=C2S1

> <PUBCHEM_CACTVS_TPSA>
90.5

> <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>
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  15  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  13  8
5  16  8
6  10  3

$$$$