16564078
  -OEChem-05102403362D

 52 55  0     0  0  0  0  0  0999 V2000
    4.6783    0.1033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -3.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -3.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 31  1  0  0  0  0
  4 52  1  0  0  0  0
  5 31  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 26  2  0  0  0  0
 14 15  2  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  2  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 29  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16564078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADAyl3gKyz7IIFgisAyTyTACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AeQwDAOYAAAAAAAAQDAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-(p-tolylmethoxy)phenyl]vinyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methylphenyl)methoxy]phenyl]ethenyl]thio]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>Z</I>)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methylphenyl)methoxy]phenyl]ethenyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methylphenyl)methoxy]phenyl]ethenyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methylphenyl)methoxy]phenyl]ethenyl]sulfanylethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-(4-methylbenzyl)oxyphenyl]vinyl]thio]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21NO3S2/c1-17-6-8-19(9-7-17)15-29-20-12-10-18(11-13-20)14-23(30-16-24(27)28)25-26-21-4-2-3-5-22(21)31-25/h2-14H,15-16H2,1H3,(H,27,28)/b23-14-

> <PUBCHEM_IUPAC_INCHIKEY>
YVWNAQMVANWEMP-UCQKPKSFSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
447.09628588

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
447.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)COC2=CC=C(C=C2)C=C(C3=NC4=CC=CC=C4S3)SCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C(/C3=NC4=CC=CC=C4S3)\SCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.09628588

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  12  8
11  21  8
11  22  8
12  13  8
12  25  8
13  26  8
16  21  8
17  22  8
18  23  8
19  24  8
20  23  8
20  24  8
25  27  8
26  28  8
27  28  8
6  10  8
6  13  8
7  18  8
7  19  8
9  16  8
9  17  8

$$$$