53384790
  -OEChem-05102421212D

 59 62  0     0  0  0  0  0  0999 V2000
    6.2619   -5.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -3.4641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.2688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    4.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    4.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    3.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    5.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -6.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -5.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -6.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  1  0  0  0  0
  5 32  1  0  0  0  0
  6 26  1  0  0  0  0
  6 56  1  0  0  0  0
  7 26  2  0  0  0  0
  8 30  2  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 26  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  2  0  0  0  0
 19 21  1  0  0  0  0
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 20 23  2  0  0  0  0
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 21 22  2  0  0  0  0
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 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
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 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 57  1  0  0  0  0
 36 37  1  0  0  0  0
 36 58  1  0  0  0  0
 37 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
808

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABGAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQCAAADA6h3iIyz7LIFgisAyXyXAKD+KBhLzhImD127pgPJrLls5/HeCrk1BH66AeY0RIOIAABAACAQRBAAAIAAQCCIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-oxo-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-[[2,6-bis(chloranyl)phenyl]amino]-2-oxidanylidene-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-keto-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22Cl2N2O5S/c1-35-22-14-16(9-11-21(22)36-15-24(32)31-26-18(28)5-4-6-19(26)29)13-17(10-12-25(33)34)27-30-20-7-2-3-8-23(20)37-27/h2-9,11,13-14H,10,12,15H2,1H3,(H,31,32)(H,33,34)/b17-13-

> <PUBCHEM_IUPAC_INCHIKEY>
QFDNRKVJKSUCEX-LGMDPLHJSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
556.0626484

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22Cl2N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
557.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=C(C=CC=C4Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C(/CCC(=O)O)\C2=NC3=CC=CC=C3S2)OCC(=O)NC4=C(C=CC=C4Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.0626484

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
16  19  8
16  20  8
17  18  8
17  24  8
18  25  8
19  21  8
20  23  8
21  22  8
22  23  8
24  27  8
25  28  8
27  28  8
3  13  8
3  17  8
31  33  8
31  34  8
33  35  8
34  36  8
35  37  8
36  37  8
9  13  8
9  18  8

$$$$