25924808
  -OEChem-04252411342D

 58 60  0     1  0  0  0  0  0999 V2000
    4.6783    1.4023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.4636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.5976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419    0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    1.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519    2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249    1.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -2.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -3.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    0.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3819    1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    2.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988    2.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249    2.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -4.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -4.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  9  2  1  1  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 29  1  0  0  0  0
  5 58  1  0  0  0  0
  6 29  2  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 18  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 20 29  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 30  1  0  0  0  0
 24 43  1  0  0  0  0
 25 31  1  0  0  0  0
 25 44  1  0  0  0  0
 26 32  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25924808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADByh3gYyz7MIFgisAyXyXAKD+KBhKjhImD1+7JgPJrLksZ+HeCrkwhH66Ae0wBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(1S)-2-(dimethylamino)-1-methyl-2-oxo-ethoxy]-3-ethoxy-phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[4-[(2<I>S</I>)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(2S)-1-(dimethylamino)-1-oxidanylidene-propan-2-yl]oxy-3-ethoxy-phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(1S)-2-(dimethylamino)-2-keto-1-methyl-ethoxy]-3-ethoxy-phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O5S/c1-5-30-20-13-16(10-11-19(20)31-15(2)24(29)26(3)4)12-17(14-22(27)28)23-25-18-8-6-7-9-21(18)32-23/h6-13,15H,5,14H2,1-4H3,(H,27,28)/b17-12+/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TUDBDDHVBPRYNA-YSKWHIJTSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
454.15624311

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OC(C)C(=O)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)O[C@@H](C)C(=O)N(C)C

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.15624311

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1  18  8
1  22  8
10  15  8
10  16  8
11  13  8
11  17  8
13  15  8
16  17  8
9  2  5
22  23  8
22  24  8
23  25  8
24  30  8
25  31  8
30  31  8
8  18  8
8  23  8

$$$$