60451300
  -OEChem-04182406362D

 41 43  0     0  0  0  0  0  0999 V2000
    5.5443    0.4273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9379   -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 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  3 41  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60451300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyh3gIyz7IIFgisAyTyTACD+KBhKjhImD02bJgMJqbksZuGeCjl4BHo6AeQwAAOMAAAQAAAAQBgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)vinyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-[(<I>E</I>)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)vinyl]phenoxy]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17NO3S/c1-13-2-8-17-16(12-13)20-18(24-17)9-5-14-3-6-15(7-4-14)23-11-10-19(21)22/h2-9,12H,10-11H2,1H3,(H,21,22)/b9-5+

> <PUBCHEM_IUPAC_INCHIKEY>
QFSKXLVEFQNNSU-WEVVVXLNSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
339.09291458

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)SC(=N2)C=CC3=CC=C(C=C3)OCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)SC(=N2)/C=C/C3=CC=C(C=C3)OCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.09291458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  10  8
1  7  8
11  12  8
13  17  8
13  18  8
14  20  8
14  21  8
17  20  8
18  21  8
5  10  8
5  6  8
6  7  8
6  9  8
7  11  8
8  12  8
8  9  8

$$$$