4882579
  -OEChem-05052414332D

 60 63  0     0  0  0  0  0  0999 V2000
    4.6783    0.9693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -4.1656    0.0000 O   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
   12.7619   -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   -2.4335    0.0000 N   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
   12.2619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -4.1656    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
   12.2619   -1.5675    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
    6.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.0306    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
    9.7619   -0.7015    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
    5.2619    0.1645    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
    9.2619    0.1645    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   -1.5675    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
    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
   10.7619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869   -2.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869   -3.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445   -2.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -4.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -4.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368   -3.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368   -2.9010    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
    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
   10.7619    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
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  1  0  0  0  0
  5 34  1  0  0  0  0
  6 31  1  0  0  0  0
  6 60  1  0  0  0  0
  7 31  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  3  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 20 47  1  0  0  0  0
 22 31  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
 29 53  1  0  0  0  0
 30 33  1  0  0  0  0
 30 54  1  0  0  0  0
 32 33  2  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4882579

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
728

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQACAAADAzh3gYyz7MIFgisAyXyXAKD+KBhKjhImD1+7JgPJrLksZ+HeCrkxhH66AeY0RIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(2-morpholin-4-yl-2-oxidanylidene-ethoxy)phenyl]pent-4-enoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N2O6S/c1-31-21-15-17(6-8-20(21)33-16-23(28)27-10-12-32-13-11-27)14-18(7-9-24(29)30)25-26-19-4-2-3-5-22(19)34-25/h2-6,8,14-15H,7,9-13,16H2,1H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
POXUNLCETRZOFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
482.15115773

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
482.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.15115773

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  21  8
1  27  8
16  20  1
18  24  8
18  25  8
19  23  8
19  26  8
23  24  8
25  26  8
27  28  8
27  29  8
28  30  8
29  32  8
30  33  8
32  33  8
9  21  8
9  28  8

$$$$