62964869
  -OEChem-04262406232D

 39 40  0     1  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
    8.2619    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -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  3  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
    9.7619   -1.3660    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
    9.7619    0.3660    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
    5.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5000    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
    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
    9.8819   -0.5000    0.0000 H   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
    9.1793   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    0.6760    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
    5.7249   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.8100    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
   11.8819   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  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 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  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 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62964869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADQjB1gQyybMIEgisASXyXACD8KBhCjhImD04ZJgIYLLgkZGUYAhkhgDoyAeYFwIKAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-methyl-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-methyl-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-5-keto-3-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O3S/c1-10(8-15(19)20)7-14(18)17(2)9-13-16-11-5-3-4-6-12(11)21-13/h3-6,10H,7-9H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
SRAZUVFFWLRWQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
306.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)N(C)CC1=NC2=CC=CC=C2S1)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)N(C)CC1=NC2=CC=CC=C2S1)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  16  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  13  8
6  17  8
7  11  3

$$$$