4831785
  -OEChem-05241312512D

 59 62  0     0  0  0  0  0  0999 V2000
   13.7619   -4.1656    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.7015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    2.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    4.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819   -2.4335    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  3  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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 23 45  1  0  0  0  0
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 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
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 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>
4831785

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
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>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
QFDNRKVJKSUCEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
556.062648

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22Cl2N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
557.44498

> <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>
556.062648

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  1
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

$$$$