3951115
  -OEChem-04262406502D

 58 61  0     0  0  0  0  0  0999 V2000
    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    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -2.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -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
    6.2619   -0.2685    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
    6.7619   -1.1345    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    0.5976    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
    8.2619   -0.2685    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
    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
   11.2619   -2.0005    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
   12.2619   -2.0005    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
   12.7619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.8665    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
   14.2619   -2.0005    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
   13.7619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -2.8665    0.0000 C   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
    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
    7.9519    0.2685    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
   10.6793   -2.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.5375    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
   12.4519   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -3.4035    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
   14.0719   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -3.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3819   -2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -2.2465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 30  1  0  0  0  0
  4 55  1  0  0  0  0
  5 30  2  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 34  2  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  3  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 36  1  0  0  0  0
 13 30  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
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 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
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 21 43  1  0  0  0  0
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 23 27  1  0  0  0  0
 23 44  1  0  0  0  0
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 31 50  1  0  0  0  0
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 33 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
3951115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADAyh3gIyz7IIFgisAyTyTACD+KBlKjhImD027NgNJrLktZuGeSrkwBHq6Ye8yDCOYAABAAAAQQDAAAIAAACCAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzothiazol-2-yl)-4-[4-(4-carbomethoxybenzyl)oxy-3-methoxy-phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H23NO6S/c1-32-23-14-18(9-12-22(23)34-16-17-7-10-19(11-8-17)27(31)33-2)13-20(15-25(29)30)26-28-21-5-3-4-6-24(21)35-26/h3-14H,15-16H2,1-2H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
UICRYFWFKPWZNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
489.12460863

> <PUBCHEM_MOLECULAR_FORMULA>
C27H23NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
489.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.12460863

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  17  8
10  15  8
10  19  8
14  16  8
14  21  8
15  16  8
17  18  8
17  23  8
18  24  8
19  21  8
22  25  8
22  26  8
23  27  8
24  28  8
25  31  8
26  32  8
27  28  8
29  31  8
29  32  8
8  12  8
8  18  8
9  11  1

$$$$