53495148
  -OEChem-04262410042D

 57 60  0     0  0  0  0  0  0999 V2000
    4.6783    4.7018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    5.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -5.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -4.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    5.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    4.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    4.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    4.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    6.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -6.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -7.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -6.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 25  1  0  0  0  0
  3 54  1  0  0  0  0
  4 25  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 33  2  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 25  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
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 22 46  1  0  0  0  0
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 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  1  0  0  0  0
 28 50  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 52  1  0  0  0  0
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 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53495148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
712

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADAyh3gIyz7IIFgisAyTyTACD+KBlKjhImD02bNgMJrLktZuGeSjkwBHo6YeY2TKOYAAAAAAAAQDAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(4-carbomethoxybenzyl)oxyphenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H23NO5S/c1-32-27(31)20-10-6-19(7-11-20)17-33-22-13-8-18(9-14-22)16-21(12-15-25(29)30)26-28-23-4-2-3-5-24(23)34-26/h2-11,13-14,16H,12,15,17H2,1H3,(H,29,30)/b21-16-

> <PUBCHEM_IUPAC_INCHIKEY>
KPUBVNLDWYJCGU-PGMHBOJBSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
473.12969401

> <PUBCHEM_MOLECULAR_FORMULA>
C27H23NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
473.5

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

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.12969401

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  14  8
13  16  8
13  17  8
14  15  8
14  22  8
15  23  8
16  19  8
17  20  8
18  19  8
18  20  8
22  26  8
23  27  8
24  28  8
24  29  8
26  27  8
28  31  8
29  32  8
30  31  8
30  32  8
7  10  8
7  15  8

$$$$