62817497
  -OEChem-05032418542D

 34 35  0     1  0  0  0  0  0999 V2000
    4.6783    1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4330    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  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 12  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 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 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 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62817497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADIjB1gQyybMIEgisASTyTACD8KBhCjhImD24ZJgKYKLgkbGUYAhggAD4yAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O2S/c1-13(2,12(16)17)15(3)8-11-14-9-6-4-5-7-10(9)18-11/h4-7H,8H2,1-3H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
QOUSEDZHVCHSTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
264.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
264.35

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

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

> <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>
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  12  8
1  13  8
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
5  12  8
5  14  8

$$$$