5966602
  -OEChem-05042422002D

 54 57  0     0  0  0  0  0  0999 V2000
    4.6783    0.5363    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
   15.7619   -2.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0732    0.0000 N   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
    7.7619   -1.1345    0.0000 C   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
    6.7619    0.5976    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
    3.7320   -0.7685    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
   11.2619   -2.0005    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
    8.2619   -2.0005    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
    9.2619   -2.0005    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
    2.8660    0.7315    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
   12.7619   -1.1345    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
    2.0000    0.2315    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
   14.2619   -2.0005    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   -1.1345    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
   15.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.9961    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
   11.3695   -2.6111    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
    7.9519    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
    9.5719    0.2685    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
    2.8660   -1.8885    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
   12.4519   -3.4035    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
    1.4631   -1.0785    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
   14.0719   -3.4035    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
   16.7619   -3.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3819   -2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -2.2465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 29  1  0  0  0  0
  3 51  1  0  0  0  0
  4 29  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 32  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 34  1  0  0  0  0
 12 29  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 23  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  1  0  0  0  0
 23 44  1  0  0  0  0
 24 30  1  0  0  0  0
 24 45  1  0  0  0  0
 25 31  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5966602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADAyh3gIyz7IIFgisAyTyTACD+KBlKjhImD02bNgMJrLktZuGeSjkwBHo6Ye8yDCOYAAAAAAAAQDAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(4-carbomethoxybenzyl)oxyphenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21NO5S/c1-31-26(30)19-10-6-18(7-11-19)16-32-21-12-8-17(9-13-21)14-20(15-24(28)29)25-27-22-4-2-3-5-23(22)33-25/h2-14H,15-16H2,1H3,(H,28,29)/b20-14+

> <PUBCHEM_IUPAC_INCHIKEY>
QZHWFJAFLDPYJN-XSFVSMFZSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
459.11404394

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
459.5

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

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

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.11404394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  13  8
1  9  8
10  18  8
10  19  8
13  14  8
13  22  8
14  23  8
15  20  8
15  21  8
17  24  8
17  25  8
18  20  8
19  21  8
22  26  8
23  27  8
24  30  8
25  31  8
26  27  8
28  30  8
28  31  8
7  14  8
7  9  8

$$$$