39885433
  -OEChem-05142405512D

 48 51  0     0  0  0  0  0  0999 V2000
    4.6783    3.8358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    4.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    4.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    4.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -2.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    4.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 24  1  0  0  0  0
  3 48  1  0  0  0  0
  4 24  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 24  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39885433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADAyh3gIwz7IIFgisAyTyTACD+KBhKjhImD02bJgMJrLksZuGeCjkwBHo6Ae0wCAOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-benzyloxyphenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-benzoxyphenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO3S/c26-23(27)15-19(24-25-21-8-4-5-9-22(21)29-24)14-17-10-12-20(13-11-17)28-16-18-6-2-1-3-7-18/h1-14H,15-16H2,(H,26,27)/b19-14-

> <PUBCHEM_IUPAC_INCHIKEY>
KRFDRGKRBQQYEB-RGEXLXHISA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
401.10856464

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C(/CC(=O)O)\C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.10856464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  7  8
11  12  8
11  18  8
12  19  8
13  16  8
14  17  8
15  16  8
15  17  8
18  22  8
19  23  8
21  25  8
21  26  8
22  23  8
25  27  8
26  28  8
27  29  8
28  29  8
5  12  8
5  7  8
8  13  8
8  14  8

$$$$