25414377
  -OEChem-04262417202D

 54 56  0     0  0  0  0  0  0999 V2000
    4.6783    0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.4641    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7249    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  6 28  2  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 31  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25414377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAzh3gYyz7LIFAisAyXyXAKD+KBhKjhImL1+7JgPJrLksZ+HOCrk1hH66AeY0RIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxo-ethoxy]-3-methoxy-phenyl]pent-4-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]-4-pentenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]pent-4-enoate

> <PUBCHEM_IUPAC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]pent-4-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxidanylidene-ethoxy]-3-methoxy-phenyl]pent-4-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-keto-ethoxy]-3-methoxy-phenyl]pent-4-enoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O5S/c1-3-24-21(26)14-30-18-10-8-15(13-19(18)29-2)12-16(9-11-22(27)28)23-25-17-6-4-5-7-20(17)31-23/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H,24,26)(H,27,28)/p-1/b16-12+

> <PUBCHEM_IUPAC_INCHIKEY>
ZDLIGYXGTDONRV-FOWTUZBSSA-M

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
439.13276801

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N2O5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)COC1=C(C=C(C=C1)C=C(CCC(=O)[O-])C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)COC1=C(C=C(C=C1)/C=C(\CCC(=O)[O-])/C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.13276801

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  11  8
1  15  8
13  17  8
13  18  8
15  16  8
15  22  8
16  23  8
17  19  8
18  21  8
19  20  8
20  21  8
22  25  8
23  26  8
25  26  8
7  11  8
7  16  8

$$$$