6216247
  -OEChem-05132413212D

 59 62  0     0  0  0  0  0  0999 V2000
   13.7619    2.3296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.1345    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    0.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    0.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -4.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -4.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    3.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719    2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819    0.5976    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
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 27 28  2  0  0  0  0
 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>
6216247

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-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>
(E)-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-GHRIWEEISA-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

$$$$