5952534
  -OEChem-05092418022D

 54 57  0     0  0  0  0  0  0999 V2000
    4.6783    3.5674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    5.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    4.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -5.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.7626    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
    8.2619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2626    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
    7.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.8966    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
    8.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -5.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    3.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    4.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    1.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    5.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -5.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -6.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -6.2076    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 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 31  1  0  0  0  0
  3 51  1  0  0  0  0
  4 31  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 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  2  0  0  0  0
 11 34  1  0  0  0  0
 12 19  2  0  0  0  0
 13 31  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  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 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 27  1  0  0  0  0
 20 41  1  0  0  0  0
 21 28  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 46  1  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  2  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 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>
5952534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADAyh3gIyz7IIFgisAyTyTACD+KBlKjhImD02bNgMJrLktZuGeSjkwBHo6Ye8yDCOQAAAAAAIAQCAAAAAABACAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
RWHYMUOPKFERIS-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=CC=C2C=C(CC(=O)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC=CC=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  10  8
1  14  8
12  19  8
14  15  8
14  20  8
15  21  8
17  24  8
17  25  8
18  22  8
19  23  8
20  27  8
21  28  8
22  23  8
24  29  8
25  30  8
26  29  8
26  30  8
27  28  8
7  10  8
7  15  8
9  12  8
9  18  8

$$$$