69693089
  -OEChem-05072404012D

 48 51  0     0  0  0  0  0  0999 V2000
    4.6783    1.0732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    2.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    2.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719    3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719    0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819    2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 26  1  0  0  0  0
  3 48  1  0  0  0  0
  4 26  2  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 26  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69693089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADAyh3gIwz7IIFgisAyTyTACD+KBhKjhImDw2bNgMJqLksZuGOCjkwBHo+QeQwKAOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-benzyloxyphenyl)but-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)-2-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-benzoxyphenyl)but-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO3S/c26-23(27)15-19(24-25-21-8-4-5-9-22(21)29-24)14-17-10-12-20(13-11-17)28-16-18-6-2-1-3-7-18/h1-13,15H,14,16H2,(H,26,27)/b19-15-

> <PUBCHEM_IUPAC_INCHIKEY>
WLATWJZJVCVLCS-CYVLTUHYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
401.10856464

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

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

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

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.10856464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  12  8
1  9  8
10  15  8
11  16  8
12  13  8
12  19  8
13  20  8
14  15  8
14  16  8
19  22  8
20  23  8
21  24  8
21  25  8
22  23  8
24  27  8
25  28  8
27  29  8
28  29  8
5  13  8
5  9  8
7  10  8
7  11  8

$$$$