25953700
  -OEChem-05142401252D

 46 49  0     0  0  0  0  0  0999 V2000
    4.6783    1.8615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497   -0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4503   -2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.6549    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2619    2.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4323   -3.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1097   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0233   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0052   -1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7278   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8323   -1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8142   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2594   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    2.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1581    1.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023    1.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0881    0.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4388   -2.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3987   -0.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494   -3.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8949   -3.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609   -3.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6238   -2.3398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 28  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 26  1  0  0  0  0
 21 38  1  0  0  0  0
 22 27  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25953700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHgQAAAAADAyB3gIyzbIIFEisA6TyTACD+KBlKjhImD02bNgMJrLktZuGOSjkwBHo6Ye8yPCOQAAAAAAAAQCAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxycarbonylphenyl)-2-furyl]but-3-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxycarbonylphenyl)-2-furanyl]-3-butenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxycarbonylphenyl)furan-2-yl]but-3-enoate

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxycarbonylphenyl)furan-2-yl]but-3-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxycarbonylphenyl)furan-2-yl]but-3-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-carbomethoxyphenyl)-2-furyl]but-3-enoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17NO5S/c1-28-23(27)15-8-6-14(7-9-15)19-11-10-17(29-19)12-16(13-21(25)26)22-24-18-4-2-3-5-20(18)30-22/h2-12H,13H2,1H3,(H,25,26)/p-1/b16-12+

> <PUBCHEM_IUPAC_INCHIKEY>
ZXYINBAHIFMLJJ-FOWTUZBSSA-M

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
418.07491878

> <PUBCHEM_MOLECULAR_FORMULA>
C23H16NO5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=C(CC(=O)[O-])C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)/C=C(\CC(=O)[O-])/C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.07491878

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  15  8
1  9  8
10  17  8
11  18  8
13  19  8
13  20  8
15  16  8
15  21  8
16  22  8
17  18  8
19  24  8
2  10  8
2  11  8
20  25  8
21  26  8
22  27  8
23  24  8
23  25  8
26  27  8
7  16  8
7  9  8

$$$$