6081607
  -OEChem-04162412412D

 57 60  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
   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
   15.7619   -3.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -1.5675    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
    6.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1645    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
    6.7619   -1.5675    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
    7.7619   -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
    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
    9.7619   -1.5675    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
   11.2619   -2.4335    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
   12.2619   -2.4335    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
    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
   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
   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
   15.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.5631    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
    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
    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
    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
   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
    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
   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
   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
    6.5719    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -3.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3819   -3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -2.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
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  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
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 14 22  2  0  0  0  0
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 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 19  2  0  0  0  0
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 21 45  1  0  0  0  0
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 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
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 28 50  1  0  0  0  0
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 30 32  1  0  0  0  0
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 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>
6081607

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-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-LTGZKZEYSA-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

$$$$