65287466
  -OEChem-04262419192D

 43 44  0     0  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
   12.2619   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 N   0  0  0  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
    9.2619   -0.5000    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
   10.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5000    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
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.3660    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
    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
    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
    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
   10.8445   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    0.5000    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
   10.1793   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -2.2320    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
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  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 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
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65287466

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQQCAAADgjB1gQyybLIEgisASTyTACD8KBhCjhImL04ZJgIYLLgkZGUYAhkkADoyAeYSAAPAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N2O2S/c1-16(2,8-7-15(19)20)9-10-17-11-14-18-12-5-3-4-6-13(12)21-14/h3-6,17H,7-11H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ROEUBKPSFKEKIK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
306.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

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

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

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.14019912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  15  8
1  16  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  15  8
5  17  8

$$$$