60794198
  -OEChem-05052407362D

 34 36  0     1  0  0  0  0  0999 V2000
    6.2619    1.2320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5000    0.0000 O   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
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    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
    7.7619   -1.3660    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
    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
    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
    8.2619   -2.2320    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
    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
    9.2619   -2.2320    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
    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
    6.1419    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.3660    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
    9.5719   -2.7690    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
    6.4519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  2  0  0  0  0
 10 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60794198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAiF3gCwybIIEgisAyTyTACD8aBhCjhImD0wZJgIILLgkZGEYAhkgABIyAeYyKCOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,3-benzothiazol-2-ylsulfanyl)-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzothiazol-2-ylthio)-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,3-benzothiazol-2-ylsulfanyl)-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-benzothiazol-2-ylthio)-3-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO2S2/c18-15(19)14(10-11-6-2-1-3-7-11)21-16-17-12-8-4-5-9-13(12)20-16/h1-9,14H,10H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
YGKNFAGPXBUBML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
315.03877100

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
315.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)SC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)SC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.03877100

> <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>
10  16  8
13  14  8
13  17  8
14  18  8
15  19  8
16  19  8
17  20  8
18  21  8
2  11  8
2  13  8
20  21  8
5  11  8
5  14  8
7  6  3
8  10  8
8  9  8
9  15  8

$$$$