53384792
  -OEChem-04252401342D

 54 57  0     0  0  0  0  0  0999 V2000
    4.6783    5.1349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    4.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -4.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    5.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    5.4082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    6.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -5.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -6.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -6.3722    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
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 22 43  1  0  0  0  0
 23 27  1  0  0  0  0
 23 44  1  0  0  0  0
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 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>
53384792

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-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-ZHZULCJRSA-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

$$$$